REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zrh_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NALRXXXXXX DATA SEQUENCE XXSPETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.586 177.584 0.004 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.003 0.000 0.831 6 P HA 0.516 nan 4.420 nan 0.000 0.276 6 P C -1.499 175.805 177.300 0.006 0.000 1.264 6 P CA 0.565 63.669 63.100 0.005 0.000 0.769 6 P CB 0.936 32.639 31.700 0.006 0.000 0.840 7 D N 1.670 122.073 120.400 0.006 0.000 2.432 7 D HA 0.145 4.783 4.640 -0.003 0.000 0.265 7 D C 1.106 177.411 176.300 0.008 0.000 1.160 7 D CA -0.559 53.445 54.000 0.006 0.000 0.911 7 D CB 0.460 41.263 40.800 0.006 0.000 1.052 7 D HN 0.075 nan 8.370 nan 0.000 0.508 8 R N 1.296 121.801 120.500 0.008 0.000 2.196 8 R HA -0.236 4.102 4.340 -0.003 0.000 0.259 8 R C 1.257 177.564 176.300 0.011 0.000 1.154 8 R CA 1.684 57.790 56.100 0.010 0.000 0.976 8 R CB -0.002 30.304 30.300 0.010 0.000 0.888 8 R HN 0.553 nan 8.270 nan 0.000 0.453 9 E N -0.098 120.108 120.200 0.010 0.000 2.046 9 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 9 E C 2.428 179.034 176.600 0.010 0.000 0.982 9 E CA 1.596 58.002 56.400 0.011 0.000 0.800 9 E CB -0.172 29.534 29.700 0.010 0.000 0.756 9 E HN 0.467 nan 8.360 nan 0.000 0.449 10 K N 1.133 121.539 120.400 0.008 0.000 2.147 10 K HA 0.065 4.383 4.320 -0.003 0.000 0.205 10 K C 2.104 178.708 176.600 0.008 0.000 1.049 10 K CA 1.462 57.754 56.287 0.007 0.000 0.936 10 K CB -0.712 31.792 32.500 0.006 0.000 0.722 10 K HN 0.187 nan 8.250 nan 0.000 0.446 11 A N -0.046 122.779 122.820 0.009 0.000 1.975 11 A HA 0.268 4.586 4.320 -0.003 0.000 0.215 11 A C 2.286 179.877 177.584 0.012 0.000 1.170 11 A CA 1.270 53.313 52.037 0.009 0.000 0.656 11 A CB -0.157 18.849 19.000 0.009 0.000 0.821 11 A HN 0.431 nan 8.150 nan 0.000 0.449 12 L N -0.258 120.972 121.223 0.013 0.000 2.109 12 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 12 L C 2.143 179.023 176.870 0.017 0.000 1.086 12 L CA 1.815 56.665 54.840 0.016 0.000 0.760 12 L CB -0.423 41.646 42.059 0.017 0.000 0.910 12 L HN 0.309 nan 8.230 nan 0.000 0.437 13 E N -0.202 120.006 120.200 0.014 0.000 2.051 13 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 13 E C 2.292 178.898 176.600 0.010 0.000 0.991 13 E CA 1.467 57.874 56.400 0.013 0.000 0.799 13 E CB -0.652 29.055 29.700 0.010 0.000 0.748 13 E HN 0.506 nan 8.360 nan 0.000 0.449 14 L N 0.566 121.793 121.223 0.008 0.000 2.127 14 L HA -0.201 4.138 4.340 -0.003 0.000 0.211 14 L C 2.267 179.140 176.870 0.005 0.000 1.089 14 L CA 1.282 56.125 54.840 0.004 0.000 0.757 14 L CB -0.191 41.870 42.059 0.003 0.000 0.899 14 L HN 0.064 nan 8.230 nan 0.000 0.434 15 A N -0.429 122.398 122.820 0.012 0.000 1.854 15 A HA -0.204 4.114 4.320 -0.003 0.000 0.214 15 A C 2.209 179.807 177.584 0.022 0.000 1.192 15 A CA 1.619 53.666 52.037 0.018 0.000 0.611 15 A CB -0.435 18.579 19.000 0.024 0.000 0.832 15 A HN 0.408 nan 8.150 nan 0.000 0.442 16 M N -0.218 119.397 119.600 0.025 0.000 2.108 16 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 16 M C 2.558 178.871 176.300 0.021 0.000 1.066 16 M CA 1.480 56.798 55.300 0.031 0.000 1.107 16 M CB -0.779 31.839 32.600 0.029 0.000 1.356 16 M HN 0.486 nan 8.290 nan 0.000 0.406 17 A N 0.364 123.190 122.820 0.010 0.000 1.869 17 A HA -0.299 4.019 4.320 -0.003 0.000 0.218 17 A C 2.053 179.628 177.584 -0.016 0.000 1.203 17 A CA 2.423 54.460 52.037 -0.001 0.000 0.638 17 A CB -0.997 18.001 19.000 -0.004 0.000 0.831 17 A HN 0.494 nan 8.150 nan 0.000 0.450 18 Q N -0.024 119.762 119.800 -0.023 0.000 2.096 18 Q HA -0.119 4.219 4.340 -0.003 0.000 0.204 18 Q C 1.820 177.769 176.000 -0.086 0.000 0.982 18 Q CA 1.969 57.740 55.803 -0.054 0.000 0.850 18 Q CB -0.502 28.209 28.738 -0.045 0.000 0.901 18 Q HN 0.708 nan 8.270 nan 0.000 0.422 19 I N 0.548 121.101 120.570 -0.028 0.000 2.151 19 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 19 I C 1.800 177.923 176.117 0.011 0.000 1.080 19 I CA 1.625 62.938 61.300 0.021 0.000 1.339 19 I CB -0.511 37.562 38.000 0.122 0.000 1.039 19 I HN 0.312 nan 8.210 nan 0.000 0.409 20 D N 0.884 121.295 120.400 0.018 0.000 2.078 20 D HA -0.219 4.419 4.640 -0.003 0.000 0.193 20 D C 2.066 178.345 176.300 -0.034 0.000 0.990 20 D CA 1.321 55.336 54.000 0.024 0.000 0.827 20 D CB -0.233 40.579 40.800 0.020 0.000 0.975 20 D HN 0.198 nan 8.370 nan 0.000 0.451 21 K N 0.544 120.908 120.400 -0.061 0.000 2.293 21 K HA -0.168 4.150 4.320 -0.003 0.000 0.204 21 K C 1.366 177.868 176.600 -0.163 0.000 1.045 21 K CA 1.371 57.608 56.287 -0.084 0.000 0.933 21 K CB 0.004 32.460 32.500 -0.073 0.000 0.736 21 K HN 0.088 nan 8.250 nan 0.000 0.463 22 N N -1.806 116.712 118.700 -0.303 0.000 2.432 22 N HA 0.064 4.802 4.740 -0.003 0.000 0.174 22 N C 0.298 175.387 175.510 -0.701 0.000 1.037 22 N CA 0.477 53.159 53.050 -0.614 0.000 0.892 22 N CB 0.325 38.199 38.487 -1.023 0.000 1.049 22 N HN 0.072 nan 8.380 nan 0.000 0.442 23 F N -0.624 119.331 119.950 0.009 0.000 2.817 23 F HA 0.461 4.986 4.527 -0.002 0.000 0.333 23 F C 0.733 176.541 175.800 0.014 0.000 1.085 23 F CA -0.171 57.836 58.000 0.011 0.000 1.170 23 F CB 1.011 40.017 39.000 0.010 0.000 1.066 23 F HN -0.139 nan 8.300 nan 0.000 0.564 24 G N 0.530 109.410 108.800 0.132 0.000 2.528 24 G HA2 0.371 4.329 3.960 -0.003 0.000 0.681 24 G HA3 0.371 4.329 3.960 -0.003 0.000 0.681 24 G C -0.600 174.344 174.900 0.073 0.000 1.340 24 G CA -0.778 44.377 45.100 0.091 0.000 0.855 24 G HN 0.242 nan 8.290 nan 0.000 0.649 25 K N -0.209 120.219 120.400 0.047 0.000 2.484 25 K HA 0.658 4.976 4.320 -0.003 0.000 0.280 25 K C 1.911 178.535 176.600 0.039 0.000 1.013 25 K CA 1.422 57.730 56.287 0.036 0.000 1.029 25 K CB 0.403 32.918 32.500 0.024 0.000 0.902 25 K HN 2.791 nan 8.250 nan 0.000 0.481 26 G N 1.032 109.853 108.800 0.036 0.000 2.141 26 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.242 26 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.242 26 G C 1.353 176.277 174.900 0.039 0.000 0.982 26 G CA 0.757 45.873 45.100 0.027 0.000 0.662 26 G HN 1.069 nan 8.290 nan 0.000 0.527 27 S N -1.413 114.329 115.700 0.070 0.000 2.474 27 S HA 0.312 4.781 4.470 -0.003 0.000 0.235 27 S C 0.749 175.393 174.600 0.073 0.000 0.997 27 S CA 1.251 59.508 58.200 0.095 0.000 0.949 27 S CB 0.463 63.777 63.200 0.190 0.000 0.766 27 S HN 1.581 nan 8.310 nan 0.000 0.517 28 V N 1.769 121.719 119.914 0.060 0.000 2.950 28 V HA 0.638 4.756 4.120 -0.003 0.000 0.295 28 V C -2.013 174.104 176.094 0.038 0.000 1.297 28 V CA -1.003 61.327 62.300 0.051 0.000 0.962 28 V CB 1.958 33.820 31.823 0.065 0.000 1.081 28 V HN 0.391 nan 8.190 nan 0.000 0.432 29 M N 4.758 124.377 119.600 0.033 0.000 2.373 29 M HA 0.640 5.118 4.480 -0.003 0.000 0.290 29 M C -1.068 175.252 176.300 0.034 0.000 1.143 29 M CA -0.807 54.510 55.300 0.028 0.000 0.949 29 M CB 2.004 34.613 32.600 0.015 0.000 1.756 29 M HN 0.541 nan 8.290 nan 0.000 0.494 30 R N 2.039 122.559 120.500 0.033 0.000 2.585 30 R HA 0.206 4.544 4.340 -0.003 0.000 0.275 30 R C 0.745 177.070 176.300 0.041 0.000 1.018 30 R CA -0.111 56.012 56.100 0.038 0.000 1.072 30 R CB 0.622 30.941 30.300 0.031 0.000 0.953 30 R HN 0.745 nan 8.270 nan 0.000 0.419 31 L N 1.953 123.210 121.223 0.056 0.000 2.141 31 L HA -0.112 4.226 4.340 -0.003 0.000 0.209 31 L C 2.301 179.201 176.870 0.050 0.000 1.094 31 L CA 1.572 56.451 54.840 0.066 0.000 0.763 31 L CB -0.466 41.654 42.059 0.102 0.000 0.908 31 L HN 0.934 nan 8.230 nan 0.000 0.437 32 G N -0.775 108.050 108.800 0.042 0.000 2.484 32 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.218 32 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.218 32 G C 0.621 175.538 174.900 0.029 0.000 1.130 32 G CA -0.201 44.920 45.100 0.035 0.000 0.784 32 G HN 0.235 nan 8.290 nan 0.000 0.543 33 E N 1.077 121.293 120.200 0.026 0.000 2.604 33 E HA -0.021 4.327 4.350 -0.003 0.000 0.267 33 E C -0.164 176.447 176.600 0.019 0.000 0.970 33 E CA 0.520 56.933 56.400 0.021 0.000 0.956 33 E CB 0.159 29.870 29.700 0.019 0.000 0.939 33 E HN 0.441 nan 8.360 nan 0.000 0.465 34 E N 3.346 123.556 120.200 0.016 0.000 2.256 34 E HA 0.212 4.560 4.350 -0.003 0.000 0.243 34 E C -0.542 176.065 176.600 0.011 0.000 0.925 34 E CA -0.759 55.650 56.400 0.015 0.000 0.748 34 E CB 0.857 30.566 29.700 0.016 0.000 1.206 34 E HN 0.484 nan 8.360 nan 0.000 0.428 35 V N 0.195 120.114 119.914 0.009 0.000 2.843 35 V HA 0.130 4.248 4.120 -0.003 0.000 0.305 35 V C 0.854 176.952 176.094 0.006 0.000 1.120 35 V CA 0.641 62.945 62.300 0.006 0.000 1.254 35 V CB 0.481 32.305 31.823 0.003 0.000 0.901 35 V HN 0.797 nan 8.190 nan 0.000 0.503 36 R N 1.890 122.393 120.500 0.005 0.000 2.590 36 R HA 0.402 4.740 4.340 -0.003 0.000 0.410 36 R C 0.611 176.913 176.300 0.003 0.000 1.010 36 R CA -0.102 56.001 56.100 0.004 0.000 1.155 36 R CB -0.453 29.850 30.300 0.005 0.000 1.455 36 R HN 0.849 nan 8.270 nan 0.000 0.567 37 Q N 2.596 122.398 119.800 0.003 0.000 2.441 37 Q HA 0.292 4.630 4.340 -0.003 0.000 0.234 37 Q C -2.232 173.769 176.000 0.001 0.000 1.078 37 Q CA -1.919 53.886 55.803 0.003 0.000 0.907 37 Q CB 1.609 30.350 28.738 0.005 0.000 1.269 37 Q HN 0.349 nan 8.270 nan 0.000 0.502 38 P HA 0.231 nan 4.420 nan 0.000 0.281 38 P C -0.633 176.667 177.300 -0.001 0.000 1.286 38 P CA -0.024 63.075 63.100 -0.002 0.000 0.772 38 P CB 0.475 32.173 31.700 -0.003 0.000 0.862 39 I N 1.408 121.977 120.570 -0.002 0.000 2.707 39 I HA 0.412 4.581 4.170 -0.003 0.000 0.309 39 I C 0.765 176.880 176.117 -0.004 0.000 1.001 39 I CA -1.210 60.090 61.300 -0.001 0.000 1.129 39 I CB 1.138 39.139 38.000 0.001 0.000 1.308 39 I HN 0.337 nan 8.210 nan 0.000 0.466 40 S N 2.298 117.996 115.700 -0.003 0.000 2.549 40 S HA 0.570 5.038 4.470 -0.003 0.000 0.283 40 S C 0.072 174.668 174.600 -0.007 0.000 1.320 40 S CA 0.245 58.441 58.200 -0.006 0.000 1.058 40 S CB 0.519 63.717 63.200 -0.005 0.000 0.882 40 S HN 1.954 nan 8.310 nan 0.000 0.498 41 V N 1.014 120.921 119.914 -0.011 0.000 3.114 41 V HA 0.664 4.782 4.120 -0.003 0.000 0.308 41 V C -1.010 175.074 176.094 -0.017 0.000 1.168 41 V CA -1.096 61.196 62.300 -0.013 0.000 1.015 41 V CB 1.747 33.561 31.823 -0.014 0.000 1.050 41 V HN 0.751 nan 8.190 nan 0.000 0.433 42 I N 2.886 123.446 120.570 -0.017 0.000 2.330 42 I HA 0.436 4.604 4.170 -0.003 0.000 0.286 42 I C -2.461 173.639 176.117 -0.029 0.000 1.025 42 I CA -2.042 59.246 61.300 -0.020 0.000 1.197 42 I CB 1.990 39.982 38.000 -0.014 0.000 1.358 42 I HN 0.467 nan 8.210 nan 0.000 0.467 43 P HA -0.065 nan 4.420 nan 0.000 0.262 43 P C 0.900 178.153 177.300 -0.078 0.000 1.182 43 P CA 0.430 63.492 63.100 -0.063 0.000 0.761 43 P CB 0.688 32.344 31.700 -0.074 0.000 0.795 44 T N 2.815 117.312 114.554 -0.095 0.000 2.915 44 T HA 0.007 4.355 4.350 -0.003 0.000 0.269 44 T C 1.401 175.975 174.700 -0.210 0.000 1.071 44 T CA 1.789 63.820 62.100 -0.115 0.000 1.132 44 T CB -0.925 67.873 68.868 -0.116 0.000 0.878 44 T HN 0.720 nan 8.240 nan 0.000 0.479 45 G N 0.031 108.653 108.800 -0.297 0.000 2.163 45 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.213 45 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.213 45 G C 0.256 174.831 174.900 -0.543 0.000 0.991 45 G CA 0.450 45.221 45.100 -0.550 0.000 0.653 45 G HN 0.899 nan 8.290 nan 0.000 0.518 46 S N -0.006 115.446 115.700 -0.414 0.000 2.652 46 S HA 0.583 5.051 4.470 -0.003 0.000 0.252 46 S C 1.668 176.162 174.600 -0.177 0.000 1.219 46 S CA -0.056 57.909 58.200 -0.392 0.000 1.151 46 S CB 0.196 62.974 63.200 -0.704 0.000 1.080 46 S HN 0.381 nan 8.310 nan 0.000 0.481 47 I N 3.132 123.631 120.570 -0.119 0.000 2.113 47 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 47 I C 2.754 178.866 176.117 -0.009 0.000 1.057 47 I CA 2.066 63.332 61.300 -0.058 0.000 1.314 47 I CB -0.817 37.161 38.000 -0.038 0.000 1.022 47 I HN 0.777 nan 8.210 nan 0.000 0.408 48 S N 1.514 117.236 115.700 0.037 0.000 2.369 48 S HA -0.279 4.189 4.470 -0.003 0.000 0.225 48 S C 1.978 176.624 174.600 0.077 0.000 1.043 48 S CA 1.644 59.896 58.200 0.087 0.000 1.074 48 S CB -1.153 62.133 63.200 0.143 0.000 0.962 48 S HN 0.394 nan 8.310 nan 0.000 0.433 49 L N 2.638 123.909 121.223 0.081 0.000 2.042 49 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 49 L C 1.730 178.610 176.870 0.016 0.000 1.076 49 L CA 2.095 56.976 54.840 0.068 0.000 0.749 49 L CB -1.256 40.837 42.059 0.058 0.000 0.893 49 L HN 0.137 nan 8.230 nan 0.000 0.432 50 D N -0.893 119.495 120.400 -0.020 0.000 2.182 50 D HA -0.152 4.487 4.640 -0.003 0.000 0.201 50 D C 2.225 178.521 176.300 -0.006 0.000 0.986 50 D CA 1.591 55.575 54.000 -0.027 0.000 0.847 50 D CB -0.018 40.752 40.800 -0.050 0.000 0.942 50 D HN 0.341 nan 8.370 nan 0.000 0.467 51 V N 0.782 120.702 119.914 0.010 0.000 2.535 51 V HA -0.049 4.069 4.120 -0.003 0.000 0.246 51 V C 2.488 178.600 176.094 0.030 0.000 1.045 51 V CA 1.227 63.539 62.300 0.021 0.000 1.058 51 V CB -0.633 31.212 31.823 0.037 0.000 0.689 51 V HN 0.132 nan 8.190 nan 0.000 0.461 52 A N 0.251 123.095 122.820 0.040 0.000 1.917 52 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 52 A C 2.205 179.803 177.584 0.023 0.000 1.182 52 A CA 1.874 53.937 52.037 0.042 0.000 0.633 52 A CB -0.646 18.387 19.000 0.056 0.000 0.819 52 A HN 0.499 nan 8.150 nan 0.000 0.448 53 L N -1.439 119.792 121.223 0.013 0.000 2.265 53 L HA -0.040 4.298 4.340 -0.003 0.000 0.215 53 L C 1.983 178.850 176.870 -0.004 0.000 1.117 53 L CA 0.821 55.660 54.840 -0.001 0.000 0.782 53 L CB -0.454 41.603 42.059 -0.004 0.000 0.914 53 L HN 0.659 nan 8.230 nan 0.000 0.441 54 G N 0.712 109.514 108.800 0.003 0.000 2.162 54 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.260 54 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.260 54 G C 0.738 175.637 174.900 -0.001 0.000 0.976 54 G CA 0.504 45.606 45.100 0.003 0.000 0.655 54 G HN 0.590 nan 8.290 nan 0.000 0.533 55 I N -5.086 115.481 120.570 -0.005 0.000 4.050 55 I HA 0.556 4.724 4.170 -0.003 0.000 0.328 55 I C 1.283 177.394 176.117 -0.011 0.000 1.439 55 I CA 0.167 61.463 61.300 -0.007 0.000 1.099 55 I CB 0.430 38.426 38.000 -0.006 0.000 1.469 55 I HN 1.218 nan 8.210 nan 0.000 0.572 56 G N 1.280 110.072 108.800 -0.013 0.000 2.420 56 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.221 56 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.221 56 G C 0.469 175.353 174.900 -0.028 0.000 1.117 56 G CA -0.097 44.990 45.100 -0.021 0.000 0.657 56 G HN 1.284 nan 8.290 nan 0.000 0.512 57 G N -1.091 107.695 108.800 -0.023 0.000 2.494 57 G HA2 0.579 4.538 3.960 -0.003 0.000 0.308 57 G HA3 0.579 4.538 3.960 -0.003 0.000 0.308 57 G C -0.858 174.031 174.900 -0.017 0.000 1.263 57 G CA -0.430 44.654 45.100 -0.026 0.000 0.840 57 G HN 0.841 nan 8.290 nan 0.000 0.479 58 L N 2.681 123.894 121.223 -0.016 0.000 2.455 58 L HA 0.266 4.605 4.340 -0.003 0.000 0.272 58 L C -1.638 175.228 176.870 -0.006 0.000 1.174 58 L CA -1.201 53.634 54.840 -0.008 0.000 0.869 58 L CB 0.746 42.801 42.059 -0.007 0.000 1.130 58 L HN 0.293 nan 8.230 nan 0.000 0.474 59 P HA 0.102 nan 4.420 nan 0.000 0.271 59 P C -0.799 176.503 177.300 0.002 0.000 1.216 59 P CA -0.248 62.853 63.100 0.001 0.000 0.771 59 P CB 0.699 32.403 31.700 0.007 0.000 0.864 60 R N 1.516 122.017 120.500 0.001 0.000 2.539 60 R HA 0.371 4.709 4.340 -0.003 0.000 0.275 60 R C 1.244 177.548 176.300 0.005 0.000 1.077 60 R CA 0.478 56.577 56.100 -0.000 0.000 1.097 60 R CB 0.013 30.312 30.300 -0.003 0.000 1.018 60 R HN 0.855 nan 8.270 nan 0.000 0.483 61 G N 1.783 110.585 108.800 0.003 0.000 2.160 61 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.251 61 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.251 61 G C 0.007 174.920 174.900 0.021 0.000 1.008 61 G CA 0.066 45.171 45.100 0.009 0.000 0.724 61 G HN 0.404 nan 8.290 nan 0.000 0.514 62 R N -1.086 119.427 120.500 0.021 0.000 2.873 62 R HA 0.672 5.010 4.340 -0.003 0.000 0.264 62 R C -0.116 176.213 176.300 0.048 0.000 1.026 62 R CA -0.868 55.258 56.100 0.042 0.000 1.002 62 R CB 1.552 31.877 30.300 0.041 0.000 1.174 62 R HN 0.150 nan 8.270 nan 0.000 0.488 63 V N 3.103 123.073 119.914 0.093 0.000 2.406 63 V HA 0.290 4.408 4.120 -0.003 0.000 0.272 63 V C -0.023 176.152 176.094 0.135 0.000 1.043 63 V CA -0.442 61.943 62.300 0.142 0.000 0.915 63 V CB 1.006 32.971 31.823 0.238 0.000 0.988 63 V HN 0.423 nan 8.190 nan 0.000 0.466 64 I N 4.551 125.184 120.570 0.106 0.000 2.404 64 I HA 0.420 4.589 4.170 -0.003 0.000 0.293 64 I C 0.045 176.251 176.117 0.148 0.000 0.992 64 I CA -0.218 61.139 61.300 0.094 0.000 1.149 64 I CB 1.806 39.829 38.000 0.039 0.000 1.315 64 I HN 0.688 nan 8.210 nan 0.000 0.446 65 E N 6.977 127.269 120.200 0.153 0.000 2.171 65 E HA 0.579 4.927 4.350 -0.003 0.000 0.271 65 E C -1.377 175.297 176.600 0.124 0.000 0.916 65 E CA -0.500 56.014 56.400 0.190 0.000 0.774 65 E CB 1.282 31.108 29.700 0.210 0.000 1.128 65 E HN 0.520 nan 8.360 nan 0.000 0.403 66 I N 6.366 127.008 120.570 0.119 0.000 2.437 66 I HA 0.242 4.410 4.170 -0.003 0.000 0.279 66 I C -0.910 175.261 176.117 0.090 0.000 1.028 66 I CA -0.895 60.431 61.300 0.042 0.000 1.142 66 I CB 0.391 38.418 38.000 0.046 0.000 1.266 66 I HN 0.526 nan 8.210 nan 0.000 0.461 67 Y N 4.779 125.112 120.300 0.055 0.000 2.602 67 Y HA 0.991 5.541 4.550 -0.000 0.000 0.330 67 Y C 0.127 176.050 175.900 0.038 0.000 1.114 67 Y CA -1.378 56.748 58.100 0.042 0.000 1.182 67 Y CB 1.589 40.065 38.460 0.027 0.000 1.305 67 Y HN 0.584 nan 8.280 nan 0.000 0.502 68 G N 0.346 109.349 108.800 0.337 0.000 2.350 68 G HA2 0.338 4.296 3.960 -0.003 0.000 0.305 68 G HA3 0.338 4.296 3.960 -0.003 0.000 0.305 68 G C -3.560 171.421 174.900 0.135 0.000 1.479 68 G CA -1.353 43.873 45.100 0.210 0.000 0.949 68 G HN 0.537 nan 8.290 nan 0.000 0.651 69 P HA 0.275 nan 4.420 nan 0.000 0.270 69 P C 0.207 177.536 177.300 0.049 0.000 1.223 69 P CA -0.219 62.918 63.100 0.061 0.000 0.785 69 P CB 0.447 32.174 31.700 0.045 0.000 0.923 70 E N 0.799 121.022 120.200 0.039 0.000 2.442 70 E HA 0.047 4.395 4.350 -0.003 0.000 0.262 70 E C -0.339 176.276 176.600 0.026 0.000 1.004 70 E CA 0.123 56.542 56.400 0.033 0.000 0.928 70 E CB -0.332 29.383 29.700 0.026 0.000 0.937 70 E HN 0.378 nan 8.360 nan 0.000 0.446 71 S N 1.037 116.751 115.700 0.023 0.000 3.018 71 S HA -0.269 4.199 4.470 -0.003 0.000 0.274 71 S C 1.388 175.996 174.600 0.013 0.000 1.300 71 S CA 1.044 59.253 58.200 0.014 0.000 1.179 71 S CB -2.086 61.121 63.200 0.012 0.000 1.427 71 S HN 0.915 nan 8.310 nan 0.000 0.668 72 S N 0.322 116.035 115.700 0.022 0.000 2.447 72 S HA 0.407 4.875 4.470 -0.003 0.000 0.233 72 S C 1.962 176.576 174.600 0.023 0.000 1.006 72 S CA 1.643 59.850 58.200 0.012 0.000 0.957 72 S CB -0.357 62.855 63.200 0.020 0.000 0.773 72 S HN 2.216 nan 8.310 nan 0.000 0.507 73 G N 0.035 108.869 108.800 0.057 0.000 2.175 73 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.182 73 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.182 73 G C 0.826 175.814 174.900 0.147 0.000 1.003 73 G CA 0.507 45.676 45.100 0.115 0.000 0.666 73 G HN 0.492 nan 8.290 nan 0.000 0.506 74 K N 0.496 120.960 120.400 0.107 0.000 1.965 74 K HA -0.112 4.206 4.320 -0.003 0.000 0.218 74 K C 2.870 179.546 176.600 0.125 0.000 1.048 74 K CA 2.411 58.762 56.287 0.108 0.000 0.960 74 K CB -0.838 31.715 32.500 0.088 0.000 0.732 74 K HN 0.515 nan 8.250 nan 0.000 0.444 75 T N 0.235 114.864 114.554 0.126 0.000 2.592 75 T HA -0.283 4.065 4.350 -0.003 0.000 0.267 75 T C 2.104 176.902 174.700 0.163 0.000 1.060 75 T CA 2.340 64.534 62.100 0.156 0.000 1.167 75 T CB -1.399 67.559 68.868 0.150 0.000 0.863 75 T HN 0.188 nan 8.240 nan 0.000 0.431 76 T N 2.021 116.681 114.554 0.178 0.000 2.531 76 T HA -0.204 4.144 4.350 -0.003 0.000 0.261 76 T C 2.108 176.890 174.700 0.137 0.000 1.141 76 T CA 2.210 64.432 62.100 0.202 0.000 1.176 76 T CB -1.094 67.918 68.868 0.240 0.000 0.863 76 T HN 0.315 nan 8.240 nan 0.000 0.424 77 V N 1.962 121.976 119.914 0.165 0.000 2.222 77 V HA -0.315 3.803 4.120 -0.003 0.000 0.252 77 V C 2.847 179.010 176.094 0.115 0.000 1.060 77 V CA 2.226 64.603 62.300 0.129 0.000 1.027 77 V CB -1.505 30.381 31.823 0.105 0.000 0.644 77 V HN 0.668 nan 8.190 nan 0.000 0.448 78 A N -0.378 122.508 122.820 0.110 0.000 1.884 78 A HA -0.272 4.046 4.320 -0.003 0.000 0.219 78 A C 2.235 179.882 177.584 0.105 0.000 1.197 78 A CA 2.563 54.665 52.037 0.109 0.000 0.637 78 A CB -0.768 18.316 19.000 0.140 0.000 0.827 78 A HN 0.527 nan 8.150 nan 0.000 0.450 79 L N -1.809 119.467 121.223 0.089 0.000 2.012 79 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 79 L C 2.760 179.614 176.870 -0.027 0.000 1.073 79 L CA 1.680 56.524 54.840 0.006 0.000 0.748 79 L CB -0.782 41.242 42.059 -0.058 0.000 0.891 79 L HN 0.489 nan 8.230 nan 0.000 0.431 80 H N -0.242 118.813 119.070 -0.026 0.000 2.319 80 H HA -0.162 4.392 4.556 -0.003 0.000 0.299 80 H C 2.211 177.510 175.328 -0.049 0.000 1.092 80 H CA 1.563 57.574 56.048 -0.061 0.000 1.302 80 H CB -0.208 29.503 29.762 -0.085 0.000 1.373 80 H HN 0.380 nan 8.280 nan 0.000 0.497 81 A N 0.476 123.361 122.820 0.108 0.000 1.859 81 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 81 A C 2.913 180.518 177.584 0.034 0.000 1.198 81 A CA 2.302 54.367 52.037 0.047 0.000 0.629 81 A CB -1.116 17.906 19.000 0.035 0.000 0.830 81 A HN 0.234 nan 8.150 nan 0.000 0.446 82 V N 0.007 119.945 119.914 0.039 0.000 2.250 82 V HA -0.354 3.764 4.120 -0.003 0.000 0.250 82 V C 3.069 179.169 176.094 0.009 0.000 1.060 82 V CA 2.404 64.719 62.300 0.026 0.000 1.030 82 V CB -1.565 30.278 31.823 0.033 0.000 0.643 82 V HN 0.690 nan 8.190 nan 0.000 0.445 83 A N 0.459 123.282 122.820 0.005 0.000 1.884 83 A HA -0.307 4.011 4.320 -0.003 0.000 0.219 83 A C 2.050 179.637 177.584 0.005 0.000 1.197 83 A CA 2.441 54.477 52.037 -0.001 0.000 0.637 83 A CB -0.827 18.180 19.000 0.011 0.000 0.827 83 A HN 0.619 nan 8.150 nan 0.000 0.450 84 N N 0.017 118.725 118.700 0.014 0.000 2.309 84 N HA -0.050 4.688 4.740 -0.003 0.000 0.182 84 N C 1.735 177.238 175.510 -0.010 0.000 1.018 84 N CA 1.363 54.409 53.050 -0.006 0.000 0.876 84 N CB -0.468 38.007 38.487 -0.020 0.000 0.972 84 N HN 0.520 nan 8.380 nan 0.000 0.434 85 A N 0.784 123.601 122.820 -0.005 0.000 1.970 85 A HA -0.056 4.262 4.320 -0.003 0.000 0.216 85 A C 2.093 179.672 177.584 -0.009 0.000 1.170 85 A CA 0.784 52.817 52.037 -0.007 0.000 0.645 85 A CB -0.257 18.741 19.000 -0.004 0.000 0.816 85 A HN 0.262 nan 8.150 nan 0.000 0.447 86 Q N -0.658 119.137 119.800 -0.009 0.000 2.230 86 Q HA 0.006 4.344 4.340 -0.003 0.000 0.202 86 Q C 2.300 178.292 176.000 -0.014 0.000 0.963 86 Q CA 0.979 56.775 55.803 -0.012 0.000 0.866 86 Q CB -0.273 28.456 28.738 -0.015 0.000 0.931 86 Q HN 0.677 nan 8.270 nan 0.000 0.452 87 A N 1.003 123.814 122.820 -0.015 0.000 1.969 87 A HA -0.011 4.307 4.320 -0.003 0.000 0.218 87 A C 2.080 179.654 177.584 -0.017 0.000 1.169 87 A CA 1.331 53.357 52.037 -0.017 0.000 0.635 87 A CB -0.390 18.599 19.000 -0.019 0.000 0.810 87 A HN 0.335 nan 8.150 nan 0.000 0.445 88 A N -1.251 121.560 122.820 -0.015 0.000 2.261 88 A HA 0.416 4.734 4.320 -0.003 0.000 0.208 88 A C 1.601 179.178 177.584 -0.012 0.000 1.223 88 A CA 1.001 53.030 52.037 -0.015 0.000 0.833 88 A CB -1.253 17.738 19.000 -0.014 0.000 0.830 88 A HN 1.869 nan 8.150 nan 0.000 0.483 89 G N -1.473 107.320 108.800 -0.012 0.000 2.198 89 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.257 89 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.257 89 G C 0.550 175.445 174.900 -0.009 0.000 1.042 89 G CA 0.343 45.436 45.100 -0.011 0.000 0.791 89 G HN 1.356 nan 8.290 nan 0.000 0.502 90 G N -1.038 107.757 108.800 -0.009 0.000 2.462 90 G HA2 0.713 4.671 3.960 -0.003 0.000 0.319 90 G HA3 0.713 4.671 3.960 -0.003 0.000 0.319 90 G C 0.105 175.002 174.900 -0.005 0.000 1.171 90 G CA -1.062 44.034 45.100 -0.007 0.000 0.920 90 G HN 0.624 nan 8.290 nan 0.000 0.499 91 I N 0.513 121.081 120.570 -0.003 0.000 2.488 91 I HA 0.564 4.732 4.170 -0.003 0.000 0.299 91 I C 0.495 176.614 176.117 0.004 0.000 0.984 91 I CA -0.666 60.634 61.300 -0.000 0.000 1.250 91 I CB 1.905 39.905 38.000 0.000 0.000 1.389 91 I HN 0.509 nan 8.210 nan 0.000 0.488 92 A N 4.235 127.061 122.820 0.011 0.000 2.386 92 A HA 0.911 5.229 4.320 -0.003 0.000 0.311 92 A C -0.805 176.805 177.584 0.043 0.000 1.068 92 A CA -0.585 51.466 52.037 0.024 0.000 0.743 92 A CB 1.579 20.597 19.000 0.031 0.000 1.258 92 A HN 0.818 nan 8.150 nan 0.000 0.429 93 A N 0.939 123.788 122.820 0.049 0.000 2.355 93 A HA 0.767 5.086 4.320 -0.003 0.000 0.317 93 A C -1.410 176.251 177.584 0.127 0.000 1.094 93 A CA -0.363 51.716 52.037 0.070 0.000 0.764 93 A CB 0.774 19.788 19.000 0.023 0.000 1.230 93 A HN 1.275 nan 8.150 nan 0.000 0.448 94 F N 3.915 123.856 119.950 -0.016 0.000 2.430 94 F HA 0.455 4.981 4.527 -0.003 0.000 0.362 94 F C -0.552 175.251 175.800 0.006 0.000 1.103 94 F CA -0.920 57.075 58.000 -0.009 0.000 1.045 94 F CB 1.041 40.043 39.000 0.004 0.000 1.276 94 F HN 0.377 nan 8.300 nan 0.000 0.444 95 I N 4.584 125.031 120.570 -0.205 0.000 2.293 95 I HA 0.053 4.221 4.170 -0.003 0.000 0.299 95 I C -0.007 175.991 176.117 -0.199 0.000 1.153 95 I CA -0.075 61.155 61.300 -0.118 0.000 1.302 95 I CB -0.347 37.592 38.000 -0.101 0.000 1.460 95 I HN 0.499 nan 8.210 nan 0.000 0.552 96 D N 5.252 125.664 120.400 0.019 0.000 2.277 96 D HA 0.489 5.127 4.640 -0.003 0.000 0.249 96 D C 0.422 176.786 176.300 0.107 0.000 1.134 96 D CA -0.180 53.892 54.000 0.119 0.000 0.863 96 D CB 1.340 42.405 40.800 0.442 0.000 1.143 96 D HN 0.568 nan 8.370 nan 0.000 0.458 97 A N 3.897 126.715 122.820 -0.003 0.000 2.630 97 A HA 0.187 4.505 4.320 -0.003 0.000 0.287 97 A C 0.724 178.120 177.584 -0.314 0.000 1.040 97 A CA -0.377 51.605 52.037 -0.092 0.000 0.971 97 A CB 0.343 19.314 19.000 -0.048 0.000 1.241 97 A HN 0.534 nan 8.150 nan 0.000 0.558 98 E N -0.295 119.712 120.200 -0.321 0.000 2.536 98 E HA 0.085 4.433 4.350 -0.003 0.000 0.220 98 E C -0.636 175.784 176.600 -0.299 0.000 0.876 98 E CA -0.006 56.202 56.400 -0.320 0.000 1.190 98 E CB 0.167 29.822 29.700 -0.075 0.000 1.191 98 E HN 0.591 nan 8.360 nan 0.000 0.557 99 H N -0.458 118.672 119.070 0.101 0.000 2.692 99 H HA -0.184 4.370 4.556 -0.002 0.000 0.316 99 H C 0.698 176.069 175.328 0.073 0.000 1.176 99 H CA 0.850 56.950 56.048 0.086 0.000 1.142 99 H CB -2.301 27.495 29.762 0.057 0.000 1.475 99 H HN 0.295 nan 8.280 nan 0.000 0.423 100 A N -0.244 122.676 122.820 0.166 0.000 2.074 100 A HA 0.212 4.531 4.320 -0.003 0.000 0.200 100 A C 1.177 178.811 177.584 0.083 0.000 1.335 100 A CA 0.180 52.281 52.037 0.106 0.000 0.922 100 A CB 0.573 19.622 19.000 0.082 0.000 0.972 100 A HN 0.219 nan 8.150 nan 0.000 0.475 101 L N 1.691 122.973 121.223 0.098 0.000 2.693 101 L HA 0.053 4.391 4.340 -0.003 0.000 0.292 101 L C -0.490 176.373 176.870 -0.012 0.000 1.243 101 L CA 0.749 55.586 54.840 -0.005 0.000 0.903 101 L CB -0.159 41.780 42.059 -0.200 0.000 1.160 101 L HN 0.326 nan 8.230 nan 0.000 0.496 102 D N 7.300 127.701 120.400 0.001 0.000 2.479 102 D HA 0.332 4.970 4.640 -0.003 0.000 0.247 102 D C -1.613 174.700 176.300 0.021 0.000 1.119 102 D CA -2.094 51.919 54.000 0.022 0.000 0.922 102 D CB 1.044 41.870 40.800 0.043 0.000 1.014 102 D HN 0.428 nan 8.370 nan 0.000 0.510 103 P HA -0.270 nan 4.420 nan 0.000 0.220 103 P C 1.090 178.370 177.300 -0.032 0.000 1.155 103 P CA 1.145 64.210 63.100 -0.059 0.000 0.880 103 P CB 0.565 32.229 31.700 -0.059 0.000 0.790 104 E N -0.685 119.516 120.200 0.001 0.000 2.033 104 E HA -0.217 4.131 4.350 -0.003 0.000 0.199 104 E C 2.155 178.771 176.600 0.027 0.000 1.011 104 E CA 1.242 57.648 56.400 0.011 0.000 0.815 104 E CB -1.373 28.344 29.700 0.028 0.000 0.755 104 E HN 0.378 nan 8.360 nan 0.000 0.451 105 Y N 1.155 121.425 120.300 -0.051 0.000 2.256 105 Y HA -0.241 4.308 4.550 -0.002 0.000 0.288 105 Y C 2.094 177.945 175.900 -0.082 0.000 1.155 105 Y CA 1.551 59.619 58.100 -0.054 0.000 1.203 105 Y CB -0.405 38.028 38.460 -0.045 0.000 0.980 105 Y HN 0.035 nan 8.280 nan 0.000 0.530 106 A N 0.593 123.331 122.820 -0.136 0.000 1.858 106 A HA -0.214 4.104 4.320 -0.003 0.000 0.216 106 A C 2.238 179.675 177.584 -0.246 0.000 1.190 106 A CA 2.029 53.924 52.037 -0.237 0.000 0.617 106 A CB -0.658 18.251 19.000 -0.151 0.000 0.827 106 A HN 0.505 nan 8.150 nan 0.000 0.443 107 K N -0.324 119.981 120.400 -0.158 0.000 2.127 107 K HA -0.232 4.086 4.320 -0.003 0.000 0.208 107 K C 2.158 178.664 176.600 -0.157 0.000 1.047 107 K CA 1.844 58.055 56.287 -0.128 0.000 0.927 107 K CB -0.174 32.277 32.500 -0.082 0.000 0.716 107 K HN 0.536 nan 8.250 nan 0.000 0.450 108 K N 1.201 121.477 120.400 -0.207 0.000 2.097 108 K HA -0.094 4.224 4.320 -0.003 0.000 0.206 108 K C 1.566 178.011 176.600 -0.259 0.000 1.049 108 K CA 0.989 57.150 56.287 -0.211 0.000 0.933 108 K CB 0.075 32.449 32.500 -0.210 0.000 0.717 108 K HN 0.102 nan 8.250 nan 0.000 0.442 109 L N -0.491 120.488 121.223 -0.407 0.000 2.599 109 L HA 0.145 4.483 4.340 -0.003 0.000 0.230 109 L C 1.084 177.839 176.870 -0.191 0.000 1.141 109 L CA 0.619 55.222 54.840 -0.395 0.000 0.877 109 L CB 0.054 41.661 42.059 -0.753 0.000 1.009 109 L HN 0.614 nan 8.230 nan 0.000 0.447 110 G N -0.321 108.390 108.800 -0.148 0.000 2.184 110 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.206 110 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.206 110 G C 0.219 175.073 174.900 -0.076 0.000 0.995 110 G CA -0.176 44.876 45.100 -0.079 0.000 0.651 110 G HN 0.066 nan 8.290 nan 0.000 0.511 111 V N 1.349 121.198 119.914 -0.109 0.000 2.715 111 V HA 0.421 4.540 4.120 -0.003 0.000 0.299 111 V C 0.627 176.676 176.094 -0.074 0.000 1.054 111 V CA 0.571 62.817 62.300 -0.089 0.000 1.077 111 V CB 1.698 33.452 31.823 -0.115 0.000 0.972 111 V HN 0.349 nan 8.190 nan 0.000 0.484 112 D N 2.632 122.999 120.400 -0.056 0.000 2.557 112 D HA 0.126 4.765 4.640 -0.003 0.000 0.236 112 D C 1.514 177.786 176.300 -0.047 0.000 1.154 112 D CA 0.237 54.209 54.000 -0.046 0.000 0.985 112 D CB 0.673 41.453 40.800 -0.033 0.000 1.010 112 D HN 0.740 nan 8.370 nan 0.000 0.516 113 T N -0.232 114.286 114.554 -0.059 0.000 2.649 113 T HA -0.283 4.065 4.350 -0.003 0.000 0.268 113 T C 1.332 176.006 174.700 -0.043 0.000 1.036 113 T CA 1.321 63.383 62.100 -0.062 0.000 1.157 113 T CB -0.231 68.597 68.868 -0.066 0.000 0.861 113 T HN 0.209 nan 8.240 nan 0.000 0.445 114 D N 1.529 121.908 120.400 -0.035 0.000 2.271 114 D HA -0.041 4.598 4.640 -0.003 0.000 0.207 114 D C 1.626 177.914 176.300 -0.019 0.000 0.983 114 D CA 1.312 55.297 54.000 -0.025 0.000 0.878 114 D CB -0.238 40.548 40.800 -0.022 0.000 0.920 114 D HN 0.533 nan 8.370 nan 0.000 0.479 115 S N -0.220 115.468 115.700 -0.020 0.000 2.593 115 S HA 0.154 4.622 4.470 -0.003 0.000 0.236 115 S C 0.360 174.955 174.600 -0.009 0.000 0.991 115 S CA -0.547 57.645 58.200 -0.013 0.000 0.963 115 S CB 0.752 63.944 63.200 -0.014 0.000 0.865 115 S HN 0.075 nan 8.310 nan 0.000 0.488 116 L N 2.664 123.880 121.223 -0.013 0.000 2.265 116 L HA 0.474 4.812 4.340 -0.003 0.000 0.288 116 L C -0.828 176.051 176.870 0.015 0.000 1.058 116 L CA -0.517 54.321 54.840 -0.003 0.000 0.809 116 L CB 0.414 42.456 42.059 -0.029 0.000 1.179 116 L HN 0.022 nan 8.230 nan 0.000 0.429 117 L N 5.971 127.215 121.223 0.034 0.000 2.367 117 L HA 0.472 4.810 4.340 -0.003 0.000 0.275 117 L C -0.295 176.626 176.870 0.085 0.000 1.129 117 L CA 0.376 55.243 54.840 0.045 0.000 0.839 117 L CB 1.376 43.458 42.059 0.038 0.000 1.133 117 L HN 0.381 nan 8.230 nan 0.000 0.453 118 V N 1.888 121.852 119.914 0.082 0.000 2.876 118 V HA 0.753 4.871 4.120 -0.003 0.000 0.312 118 V C -0.503 175.653 176.094 0.104 0.000 1.085 118 V CA -0.619 61.760 62.300 0.132 0.000 0.945 118 V CB 2.217 34.105 31.823 0.108 0.000 1.017 118 V HN 0.721 nan 8.190 nan 0.000 0.428 119 S N 2.396 118.172 115.700 0.127 0.000 2.546 119 S HA 0.548 5.016 4.470 -0.003 0.000 0.272 119 S C -1.219 173.449 174.600 0.114 0.000 1.140 119 S CA -0.536 57.719 58.200 0.090 0.000 0.920 119 S CB 1.845 65.084 63.200 0.063 0.000 1.083 119 S HN 0.762 nan 8.310 nan 0.000 0.476 120 Q N 3.329 123.190 119.800 0.102 0.000 2.788 120 Q HA 0.316 4.654 4.340 -0.003 0.000 0.261 120 Q C -2.539 173.530 176.000 0.114 0.000 1.029 120 Q CA -1.701 54.188 55.803 0.143 0.000 0.848 120 Q CB 0.996 29.808 28.738 0.122 0.000 1.185 120 Q HN 0.443 nan 8.270 nan 0.000 0.482 121 P HA -0.129 nan 4.420 nan 0.000 0.264 121 P C -0.028 177.314 177.300 0.071 0.000 1.173 121 P CA 0.377 63.516 63.100 0.066 0.000 0.761 121 P CB 0.773 32.504 31.700 0.051 0.000 0.794 122 D N -0.298 120.132 120.400 0.050 0.000 2.213 122 D HA -0.027 4.612 4.640 -0.003 0.000 0.205 122 D C 1.070 177.394 176.300 0.039 0.000 0.961 122 D CA 1.328 55.355 54.000 0.046 0.000 0.853 122 D CB 0.032 40.852 40.800 0.032 0.000 0.967 122 D HN 0.517 nan 8.370 nan 0.000 0.496 123 T N -4.164 110.409 114.554 0.031 0.000 2.864 123 T HA 0.545 4.893 4.350 -0.003 0.000 0.289 123 T C 1.300 176.012 174.700 0.020 0.000 1.082 123 T CA -0.344 61.770 62.100 0.023 0.000 1.009 123 T CB 1.653 70.531 68.868 0.016 0.000 1.234 123 T HN -0.096 nan 8.240 nan 0.000 0.526 124 G N 0.057 108.864 108.800 0.012 0.000 2.394 124 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.215 124 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.215 124 G C 1.051 175.956 174.900 0.009 0.000 1.165 124 G CA 0.689 45.794 45.100 0.007 0.000 0.784 124 G HN 0.760 nan 8.290 nan 0.000 0.535 125 E N 0.314 120.518 120.200 0.007 0.000 2.038 125 E HA -0.131 4.217 4.350 -0.003 0.000 0.195 125 E C 2.383 178.990 176.600 0.012 0.000 1.000 125 E CA 1.318 57.722 56.400 0.006 0.000 0.803 125 E CB -0.481 29.222 29.700 0.005 0.000 0.750 125 E HN 0.585 nan 8.360 nan 0.000 0.448 126 Q N 0.336 120.145 119.800 0.015 0.000 2.082 126 Q HA -0.313 4.025 4.340 -0.003 0.000 0.211 126 Q C 2.038 178.051 176.000 0.023 0.000 1.002 126 Q CA 2.380 58.194 55.803 0.019 0.000 0.868 126 Q CB -0.346 28.406 28.738 0.022 0.000 0.931 126 Q HN 0.313 nan 8.270 nan 0.000 0.414 127 A N 0.484 123.320 122.820 0.027 0.000 1.834 127 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 127 A C 2.108 179.714 177.584 0.037 0.000 1.203 127 A CA 1.768 53.824 52.037 0.031 0.000 0.621 127 A CB -1.166 17.853 19.000 0.032 0.000 0.841 127 A HN 0.500 nan 8.150 nan 0.000 0.446 128 L N -0.949 120.301 121.223 0.045 0.000 2.021 128 L HA -0.305 4.033 4.340 -0.003 0.000 0.215 128 L C 2.742 179.636 176.870 0.041 0.000 1.074 128 L CA 2.242 57.119 54.840 0.062 0.000 0.760 128 L CB -0.632 41.452 42.059 0.040 0.000 0.889 128 L HN 0.667 nan 8.230 nan 0.000 0.433 129 E N 0.641 120.856 120.200 0.024 0.000 2.031 129 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 129 E C 2.301 178.911 176.600 0.015 0.000 0.994 129 E CA 1.229 57.639 56.400 0.016 0.000 0.800 129 E CB -0.086 29.621 29.700 0.011 0.000 0.752 129 E HN 0.371 nan 8.360 nan 0.000 0.447 130 I N 0.862 121.442 120.570 0.017 0.000 2.185 130 I HA -0.366 3.802 4.170 -0.003 0.000 0.246 130 I C 2.460 178.583 176.117 0.011 0.000 1.088 130 I CA 1.217 62.526 61.300 0.015 0.000 1.347 130 I CB -0.436 37.576 38.000 0.019 0.000 1.041 130 I HN 0.279 nan 8.210 nan 0.000 0.415 131 A N 0.420 123.247 122.820 0.011 0.000 1.858 131 A HA -0.327 3.991 4.320 -0.003 0.000 0.216 131 A C 2.001 179.584 177.584 -0.001 0.000 1.190 131 A CA 2.333 54.369 52.037 -0.002 0.000 0.617 131 A CB -0.901 18.100 19.000 0.002 0.000 0.827 131 A HN 0.500 nan 8.150 nan 0.000 0.443 132 D N -0.816 119.591 120.400 0.010 0.000 2.133 132 D HA -0.206 4.432 4.640 -0.003 0.000 0.195 132 D C 2.015 178.317 176.300 0.002 0.000 0.997 132 D CA 1.999 56.003 54.000 0.006 0.000 0.840 132 D CB -0.168 40.637 40.800 0.007 0.000 0.947 132 D HN 0.494 nan 8.370 nan 0.000 0.452 133 M N -0.369 119.233 119.600 0.004 0.000 2.067 133 M HA -0.135 4.343 4.480 -0.003 0.000 0.260 133 M C 2.376 178.677 176.300 0.001 0.000 1.069 133 M CA 1.153 56.455 55.300 0.003 0.000 1.117 133 M CB -0.407 32.196 32.600 0.005 0.000 1.334 133 M HN 0.161 nan 8.290 nan 0.000 0.407 134 L N -0.451 120.772 121.223 0.000 0.000 2.012 134 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 134 L C 2.524 179.391 176.870 -0.006 0.000 1.073 134 L CA 1.096 55.935 54.840 -0.002 0.000 0.748 134 L CB -0.922 41.136 42.059 -0.003 0.000 0.891 134 L HN 0.144 nan 8.230 nan 0.000 0.431 135 V N 0.760 120.667 119.914 -0.011 0.000 2.231 135 V HA -0.323 3.796 4.120 -0.003 0.000 0.248 135 V C 2.425 178.515 176.094 -0.007 0.000 1.054 135 V CA 2.413 64.705 62.300 -0.014 0.000 1.015 135 V CB -0.875 30.938 31.823 -0.017 0.000 0.638 135 V HN 0.625 nan 8.190 nan 0.000 0.444 136 R N 1.369 121.868 120.500 -0.003 0.000 2.369 136 R HA -0.049 4.289 4.340 -0.003 0.000 0.200 136 R C 1.792 178.092 176.300 -0.000 0.000 1.046 136 R CA 1.120 57.220 56.100 -0.001 0.000 1.057 136 R CB -0.702 29.599 30.300 0.001 0.000 0.888 136 R HN 0.621 nan 8.270 nan 0.000 0.474 137 S N -0.223 115.477 115.700 -0.001 0.000 2.558 137 S HA 0.117 4.585 4.470 -0.003 0.000 0.217 137 S C 1.519 176.119 174.600 -0.001 0.000 0.975 137 S CA 0.135 58.335 58.200 -0.000 0.000 0.912 137 S CB 0.097 63.297 63.200 -0.000 0.000 0.776 137 S HN 0.596 nan 8.310 nan 0.000 0.526 138 G N 0.789 109.588 108.800 -0.002 0.000 2.212 138 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.267 138 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.267 138 G C 0.794 175.693 174.900 -0.003 0.000 1.002 138 G CA 0.299 45.398 45.100 -0.002 0.000 0.729 138 G HN 1.269 nan 8.290 nan 0.000 0.517 139 A N -1.057 121.761 122.820 -0.003 0.000 2.115 139 A HA 0.667 4.985 4.320 -0.003 0.000 0.211 139 A C 1.159 178.740 177.584 -0.004 0.000 1.169 139 A CA 0.474 52.509 52.037 -0.003 0.000 0.787 139 A CB 0.260 19.259 19.000 -0.001 0.000 0.858 139 A HN 0.581 nan 8.150 nan 0.000 0.474 140 L N 0.155 121.374 121.223 -0.006 0.000 2.312 140 L HA 0.304 4.642 4.340 -0.003 0.000 0.281 140 L C 0.344 177.208 176.870 -0.010 0.000 1.070 140 L CA -0.550 54.286 54.840 -0.007 0.000 0.805 140 L CB 1.247 43.300 42.059 -0.010 0.000 1.174 140 L HN 0.129 nan 8.230 nan 0.000 0.434 141 D N 1.550 121.945 120.400 -0.009 0.000 2.216 141 D HA 0.228 4.866 4.640 -0.003 0.000 0.208 141 D C -0.039 176.253 176.300 -0.015 0.000 0.960 141 D CA 1.007 55.001 54.000 -0.010 0.000 0.861 141 D CB 0.708 41.504 40.800 -0.008 0.000 0.985 141 D HN 0.327 nan 8.370 nan 0.000 0.493 142 I N -0.005 120.557 120.570 -0.014 0.000 2.827 142 I HA 0.394 4.562 4.170 -0.003 0.000 0.298 142 I C -1.944 174.156 176.117 -0.028 0.000 1.235 142 I CA -0.926 60.360 61.300 -0.024 0.000 1.021 142 I CB 2.338 40.331 38.000 -0.012 0.000 1.259 142 I HN -0.249 nan 8.210 nan 0.000 0.427 143 I N 7.493 128.022 120.570 -0.068 0.000 2.619 143 I HA 0.561 4.729 4.170 -0.003 0.000 0.292 143 I C -1.872 174.144 176.117 -0.169 0.000 1.100 143 I CA -0.650 60.593 61.300 -0.094 0.000 1.043 143 I CB 1.977 39.905 38.000 -0.120 0.000 1.239 143 I HN 0.382 nan 8.210 nan 0.000 0.420 144 V N 8.359 128.174 119.914 -0.164 0.000 2.483 144 V HA 0.563 4.681 4.120 -0.003 0.000 0.297 144 V C -1.018 174.807 176.094 -0.448 0.000 1.027 144 V CA -0.342 61.806 62.300 -0.254 0.000 0.855 144 V CB 1.671 33.448 31.823 -0.077 0.000 0.995 144 V HN 0.581 nan 8.190 nan 0.000 0.424 145 I N 6.239 126.558 120.570 -0.419 0.000 2.315 145 I HA 0.453 4.621 4.170 -0.003 0.000 0.291 145 I C 0.171 176.131 176.117 -0.261 0.000 1.006 145 I CA 0.117 61.231 61.300 -0.309 0.000 1.265 145 I CB 1.126 39.109 38.000 -0.028 0.000 1.387 145 I HN 0.609 nan 8.210 nan 0.000 0.475 146 D N 4.172 124.334 120.400 -0.395 0.000 2.255 146 D HA 0.220 4.858 4.640 -0.003 0.000 0.249 146 D C -0.036 176.221 176.300 -0.072 0.000 1.078 146 D CA 0.125 53.988 54.000 -0.229 0.000 0.896 146 D CB 0.949 41.599 40.800 -0.249 0.000 1.194 146 D HN 0.487 nan 8.370 nan 0.000 0.429 147 S N 1.584 117.281 115.700 -0.005 0.000 3.310 147 S HA -0.140 4.328 4.470 -0.003 0.000 0.381 147 S C 1.687 176.298 174.600 0.018 0.000 0.908 147 S CA 0.227 58.436 58.200 0.014 0.000 1.333 147 S CB -0.960 62.234 63.200 -0.010 0.000 0.931 147 S HN 0.449 nan 8.310 nan 0.000 0.570 148 V N 1.491 121.431 119.914 0.042 0.000 2.280 148 V HA -0.436 3.682 4.120 -0.003 0.000 0.258 148 V C 2.606 178.689 176.094 -0.018 0.000 1.081 148 V CA 2.779 65.082 62.300 0.004 0.000 1.070 148 V CB -1.154 30.659 31.823 -0.017 0.000 0.666 148 V HN 1.044 nan 8.190 nan 0.000 0.450 149 A N -0.740 122.074 122.820 -0.010 0.000 2.131 149 A HA -0.008 4.310 4.320 -0.003 0.000 0.220 149 A C 2.207 179.780 177.584 -0.018 0.000 1.158 149 A CA 1.899 53.927 52.037 -0.016 0.000 0.665 149 A CB -0.521 18.474 19.000 -0.009 0.000 0.795 149 A HN 0.713 nan 8.150 nan 0.000 0.460 150 A N -0.735 122.073 122.820 -0.020 0.000 2.178 150 A HA 0.372 4.690 4.320 -0.003 0.000 0.211 150 A C 1.016 178.587 177.584 -0.021 0.000 1.157 150 A CA -0.086 51.934 52.037 -0.029 0.000 0.780 150 A CB -0.290 18.680 19.000 -0.050 0.000 0.828 150 A HN 0.396 nan 8.150 nan 0.000 0.476 151 L N 2.286 123.499 121.223 -0.016 0.000 2.416 151 L HA 0.128 4.466 4.340 -0.003 0.000 0.243 151 L C 0.208 177.070 176.870 -0.013 0.000 1.373 151 L CA -0.591 54.242 54.840 -0.011 0.000 1.227 151 L CB -0.526 41.523 42.059 -0.017 0.000 1.428 151 L HN 0.286 nan 8.230 nan 0.000 0.425 152 V N 0.057 119.965 119.914 -0.009 0.000 2.555 152 V HA 0.403 4.522 4.120 -0.003 0.000 0.286 152 V C -2.095 173.997 176.094 -0.003 0.000 1.044 152 V CA -2.113 60.183 62.300 -0.007 0.000 1.026 152 V CB 0.323 32.144 31.823 -0.004 0.000 0.981 152 V HN 0.258 nan 8.190 nan 0.000 0.480 153 P HA 0.043 nan 4.420 nan 0.000 0.269 153 P C 0.729 178.031 177.300 0.002 0.000 1.205 153 P CA 0.072 63.171 63.100 -0.002 0.000 0.780 153 P CB 0.431 32.129 31.700 -0.004 0.000 0.858 154 R N 2.132 122.635 120.500 0.004 0.000 2.062 154 R HA -0.162 4.176 4.340 -0.003 0.000 0.231 154 R C 1.967 178.270 176.300 0.006 0.000 1.136 154 R CA 1.913 58.017 56.100 0.006 0.000 0.948 154 R CB -1.016 29.288 30.300 0.007 0.000 0.845 154 R HN 0.524 nan 8.270 nan 0.000 0.430 155 A N 1.258 124.080 122.820 0.004 0.000 1.884 155 A HA -0.280 4.038 4.320 -0.003 0.000 0.219 155 A C 2.075 179.661 177.584 0.003 0.000 1.197 155 A CA 1.963 54.001 52.037 0.003 0.000 0.637 155 A CB -0.829 18.172 19.000 0.002 0.000 0.827 155 A HN 0.636 nan 8.150 nan 0.000 0.450 156 E N -0.483 119.718 120.200 0.002 0.000 2.058 156 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 156 E C 1.949 178.552 176.600 0.005 0.000 0.997 156 E CA 1.378 57.779 56.400 0.002 0.000 0.801 156 E CB -0.238 29.462 29.700 0.000 0.000 0.746 156 E HN 0.684 nan 8.360 nan 0.000 0.450 157 I N 1.225 121.798 120.570 0.006 0.000 2.069 157 I HA -0.317 3.852 4.170 -0.003 0.000 0.237 157 I C 2.163 178.286 176.117 0.010 0.000 1.053 157 I CA 1.652 62.958 61.300 0.010 0.000 1.311 157 I CB -0.387 37.621 38.000 0.013 0.000 1.030 157 I HN 0.160 nan 8.210 nan 0.000 0.398 158 E N 0.544 120.750 120.200 0.009 0.000 2.394 158 E HA -0.197 4.151 4.350 -0.003 0.000 0.202 158 E C 1.477 178.082 176.600 0.007 0.000 1.029 158 E CA 0.723 57.128 56.400 0.009 0.000 0.855 158 E CB -0.298 29.406 29.700 0.008 0.000 0.770 158 E HN 0.768 nan 8.360 nan 0.000 0.527 159 G N 1.840 110.644 108.800 0.006 0.000 2.157 159 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.248 159 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.248 159 G C 0.641 175.543 174.900 0.004 0.000 0.979 159 G CA 0.530 45.633 45.100 0.005 0.000 0.650 159 G HN 0.555 nan 8.290 nan 0.000 0.529 160 E N -1.282 118.920 120.200 0.004 0.000 2.494 160 E HA 0.505 4.853 4.350 -0.003 0.000 0.193 160 E C 1.682 178.284 176.600 0.002 0.000 1.074 160 E CA 0.529 56.930 56.400 0.003 0.000 0.867 160 E CB -0.298 29.404 29.700 0.003 0.000 0.924 160 E HN 1.001 nan 8.360 nan 0.000 0.502 161 M N 1.659 121.260 119.600 0.002 0.000 3.596 161 M HA 0.356 4.834 4.480 -0.003 0.000 0.212 161 M C 1.039 177.340 176.300 0.001 0.000 1.519 161 M CA 0.629 55.929 55.300 0.001 0.000 1.670 161 M CB -1.069 31.532 32.600 0.001 0.000 1.113 161 M HN 0.312 nan 8.290 nan 0.000 0.565 162 G N 0.239 109.040 108.800 0.001 0.000 3.474 162 G HA2 0.434 4.392 3.960 -0.003 0.000 0.269 162 G HA3 0.434 4.392 3.960 -0.003 0.000 0.269 162 G C 0.507 175.407 174.900 0.000 0.000 1.339 162 G CA 0.990 46.091 45.100 0.001 0.000 1.258 162 G HN 1.778 nan 8.290 nan 0.000 0.560 163 D N -2.203 118.197 120.400 -0.000 0.000 2.870 163 D HA -0.066 4.572 4.640 -0.003 0.000 0.228 163 D C 1.287 177.586 176.300 -0.001 0.000 1.147 163 D CA 1.453 55.453 54.000 -0.001 0.000 0.757 163 D CB -1.750 39.049 40.800 -0.001 0.000 1.091 163 D HN 1.060 nan 8.370 nan 0.000 0.429 164 S N -2.321 113.379 115.700 -0.001 0.000 2.539 164 S HA 0.596 5.064 4.470 -0.003 0.000 0.221 164 S C 0.846 175.446 174.600 -0.001 0.000 0.987 164 S CA 1.893 60.092 58.200 -0.001 0.000 0.929 164 S CB 0.174 63.374 63.200 -0.000 0.000 0.832 164 S HN 2.411 nan 8.310 nan 0.000 0.492 165 H N -1.255 117.815 119.070 -0.001 0.000 3.121 165 H HA 0.752 5.307 4.556 -0.003 0.000 0.337 165 H C -1.393 173.933 175.328 -0.002 0.000 1.198 165 H CA -0.235 55.812 56.048 -0.001 0.000 1.274 165 H CB 0.443 30.204 29.762 -0.001 0.000 1.954 165 H HN 0.851 nan 8.280 nan 0.000 0.531 166 V N 1.258 121.170 119.914 -0.003 0.000 3.147 166 V HA 0.770 4.889 4.120 -0.003 0.000 0.306 166 V C 1.269 177.361 176.094 -0.004 0.000 1.209 166 V CA 0.661 62.959 62.300 -0.003 0.000 1.023 166 V CB 1.391 33.212 31.823 -0.003 0.000 1.059 166 V HN 2.833 nan 8.190 nan 0.000 0.435 167 G N 1.488 110.285 108.800 -0.005 0.000 2.179 167 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.260 167 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.260 167 G C 1.124 176.021 174.900 -0.005 0.000 0.977 167 G CA 1.337 46.435 45.100 -0.005 0.000 0.641 167 G HN 2.125 nan 8.290 nan 0.000 0.533 168 L N -0.226 120.995 121.223 -0.005 0.000 2.103 168 L HA -0.017 4.321 4.340 -0.003 0.000 0.215 168 L C 2.688 179.553 176.870 -0.008 0.000 1.080 168 L CA 3.682 58.519 54.840 -0.005 0.000 0.764 168 L CB -1.486 40.571 42.059 -0.004 0.000 0.890 168 L HN 0.684 nan 8.230 nan 0.000 0.435 169 Q N -0.999 118.795 119.800 -0.010 0.000 2.020 169 Q HA -0.174 4.165 4.340 -0.003 0.000 0.202 169 Q C 2.562 178.551 176.000 -0.019 0.000 0.982 169 Q CA 2.061 57.855 55.803 -0.016 0.000 0.838 169 Q CB -0.287 28.440 28.738 -0.018 0.000 0.899 169 Q HN 0.800 nan 8.270 nan 0.000 0.423 170 A N 1.186 123.998 122.820 -0.013 0.000 1.859 170 A HA -0.297 4.022 4.320 -0.003 0.000 0.217 170 A C 2.043 179.626 177.584 -0.002 0.000 1.198 170 A CA 1.988 54.021 52.037 -0.007 0.000 0.629 170 A CB -0.762 18.240 19.000 0.004 0.000 0.830 170 A HN 0.437 nan 8.150 nan 0.000 0.446 171 R N -1.108 119.392 120.500 0.001 0.000 2.115 171 R HA -0.219 4.119 4.340 -0.003 0.000 0.239 171 R C 2.177 178.473 176.300 -0.006 0.000 1.133 171 R CA 1.706 57.808 56.100 0.004 0.000 0.935 171 R CB -0.892 29.409 30.300 0.001 0.000 0.853 171 R HN 0.537 nan 8.270 nan 0.000 0.433 172 L N 0.501 121.715 121.223 -0.014 0.000 2.051 172 L HA -0.245 4.093 4.340 -0.003 0.000 0.214 172 L C 2.301 179.146 176.870 -0.042 0.000 1.076 172 L CA 1.939 56.765 54.840 -0.023 0.000 0.758 172 L CB -0.357 41.689 42.059 -0.022 0.000 0.890 172 L HN 0.181 nan 8.230 nan 0.000 0.433 173 M N -1.083 118.487 119.600 -0.051 0.000 2.123 173 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 173 M C 2.324 178.578 176.300 -0.077 0.000 1.069 173 M CA 2.009 57.253 55.300 -0.094 0.000 1.133 173 M CB -0.493 32.048 32.600 -0.098 0.000 1.356 173 M HN 0.335 nan 8.290 nan 0.000 0.415 174 S N 0.401 116.101 115.700 0.001 0.000 2.351 174 S HA -0.240 4.228 4.470 -0.003 0.000 0.220 174 S C 1.802 176.402 174.600 -0.001 0.000 1.035 174 S CA 1.792 60.044 58.200 0.087 0.000 1.031 174 S CB -0.668 62.604 63.200 0.119 0.000 0.928 174 S HN 0.595 nan 8.310 nan 0.000 0.433 175 Q N 1.207 121.001 119.800 -0.009 0.000 2.045 175 Q HA -0.138 4.200 4.340 -0.003 0.000 0.206 175 Q C 2.573 178.522 176.000 -0.084 0.000 0.991 175 Q CA 1.482 57.268 55.803 -0.028 0.000 0.851 175 Q CB -0.554 28.176 28.738 -0.014 0.000 0.911 175 Q HN 0.580 nan 8.270 nan 0.000 0.418 176 A N 1.155 123.924 122.820 -0.085 0.000 1.873 176 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 176 A C 2.089 179.576 177.584 -0.162 0.000 1.193 176 A CA 1.594 53.578 52.037 -0.089 0.000 0.629 176 A CB -0.784 18.177 19.000 -0.065 0.000 0.826 176 A HN 0.289 nan 8.150 nan 0.000 0.447 177 L N -0.314 120.736 121.223 -0.289 0.000 2.191 177 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 177 L C 2.500 178.888 176.870 -0.803 0.000 1.103 177 L CA 2.054 56.569 54.840 -0.542 0.000 0.769 177 L CB -0.768 40.854 42.059 -0.727 0.000 0.908 177 L HN 0.569 nan 8.230 nan 0.000 0.438 178 R N -0.408 119.738 120.500 -0.589 0.000 2.070 178 R HA -0.187 4.151 4.340 -0.003 0.000 0.233 178 R C 2.198 178.411 176.300 -0.144 0.000 1.137 178 R CA 1.624 57.551 56.100 -0.289 0.000 0.945 178 R CB -0.049 30.233 30.300 -0.030 0.000 0.845 178 R HN 0.271 nan 8.270 nan 0.000 0.430 179 K N 0.330 120.665 120.400 -0.109 0.000 1.963 179 K HA -0.190 4.128 4.320 -0.003 0.000 0.216 179 K C 2.229 178.802 176.600 -0.046 0.000 1.045 179 K CA 1.932 58.187 56.287 -0.052 0.000 0.954 179 K CB -0.380 32.098 32.500 -0.036 0.000 0.732 179 K HN 0.183 nan 8.250 nan 0.000 0.442 180 M N 1.462 121.033 119.600 -0.049 0.000 2.204 180 M HA -0.294 4.184 4.480 -0.003 0.000 0.255 180 M C 2.107 178.402 176.300 -0.008 0.000 1.073 180 M CA 2.726 58.016 55.300 -0.017 0.000 1.084 180 M CB -0.736 31.873 32.600 0.014 0.000 1.289 180 M HN 0.414 nan 8.290 nan 0.000 0.419 181 T N -1.497 113.041 114.554 -0.027 0.000 2.624 181 T HA -0.211 4.137 4.350 -0.003 0.000 0.266 181 T C 1.757 176.479 174.700 0.037 0.000 1.050 181 T CA 1.786 63.901 62.100 0.026 0.000 1.163 181 T CB -2.011 66.895 68.868 0.062 0.000 0.861 181 T HN 0.638 nan 8.240 nan 0.000 0.443 182 G N 1.997 110.814 108.800 0.028 0.000 2.639 182 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.216 182 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.216 182 G C 1.991 176.905 174.900 0.023 0.000 1.267 182 G CA 1.809 46.928 45.100 0.032 0.000 0.801 182 G HN 0.813 nan 8.290 nan 0.000 0.592 183 A N 0.514 123.342 122.820 0.013 0.000 1.909 183 A HA -0.165 4.153 4.320 -0.003 0.000 0.221 183 A C 2.522 180.111 177.584 0.010 0.000 1.223 183 A CA 2.014 54.057 52.037 0.009 0.000 0.658 183 A CB -0.747 18.255 19.000 0.004 0.000 0.831 183 A HN 0.418 nan 8.150 nan 0.000 0.462 184 L N -0.801 120.429 121.223 0.011 0.000 1.963 184 L HA -0.338 4.000 4.340 -0.003 0.000 0.220 184 L C 2.596 179.474 176.870 0.014 0.000 1.076 184 L CA 2.158 57.003 54.840 0.009 0.000 0.772 184 L CB -0.778 41.291 42.059 0.016 0.000 0.892 184 L HN 0.680 nan 8.230 nan 0.000 0.435 185 N N 0.087 118.802 118.700 0.024 0.000 2.096 185 N HA -0.254 4.485 4.740 -0.003 0.000 0.195 185 N C 1.494 177.015 175.510 0.018 0.000 1.017 185 N CA 2.106 55.171 53.050 0.025 0.000 0.870 185 N CB -0.152 38.356 38.487 0.035 0.000 1.024 185 N HN 0.317 nan 8.380 nan 0.000 0.434 186 N N -0.533 118.176 118.700 0.015 0.000 2.171 186 N HA -0.109 4.629 4.740 -0.003 0.000 0.184 186 N C 1.752 177.266 175.510 0.007 0.000 1.021 186 N CA 1.527 54.584 53.050 0.011 0.000 0.854 186 N CB -0.616 37.878 38.487 0.011 0.000 0.994 186 N HN 0.520 nan 8.380 nan 0.000 0.426 187 S N -0.326 115.377 115.700 0.005 0.000 2.428 187 S HA 0.086 4.554 4.470 -0.003 0.000 0.230 187 S C 1.622 176.222 174.600 -0.000 0.000 1.014 187 S CA 1.107 59.308 58.200 0.001 0.000 0.957 187 S CB -0.229 62.970 63.200 -0.002 0.000 0.784 187 S HN 0.459 nan 8.310 nan 0.000 0.499 188 G N 0.616 109.417 108.800 0.002 0.000 2.162 188 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.260 188 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.260 188 G C 0.141 175.038 174.900 -0.004 0.000 0.976 188 G CA 0.389 45.490 45.100 0.001 0.000 0.655 188 G HN 0.681 nan 8.290 nan 0.000 0.533 189 T N 1.847 116.396 114.554 -0.009 0.000 2.851 189 T HA 0.486 4.834 4.350 -0.003 0.000 0.298 189 T C 0.574 175.260 174.700 -0.025 0.000 0.977 189 T CA 0.675 62.764 62.100 -0.018 0.000 1.126 189 T CB 1.421 70.275 68.868 -0.024 0.000 0.916 189 T HN 0.194 nan 8.240 nan 0.000 0.529 190 T N 3.040 117.576 114.554 -0.030 0.000 2.882 190 T HA 0.568 4.916 4.350 -0.003 0.000 0.287 190 T C 0.004 174.658 174.700 -0.077 0.000 0.992 190 T CA -0.543 61.535 62.100 -0.037 0.000 1.076 190 T CB 0.740 69.593 68.868 -0.026 0.000 0.961 190 T HN 0.710 nan 8.240 nan 0.000 0.490 191 A N 4.086 126.841 122.820 -0.108 0.000 2.319 191 A HA 0.706 5.024 4.320 -0.003 0.000 0.310 191 A C -0.417 177.009 177.584 -0.264 0.000 1.152 191 A CA -0.658 51.232 52.037 -0.245 0.000 0.783 191 A CB 0.400 19.203 19.000 -0.329 0.000 1.184 191 A HN 0.849 nan 8.150 nan 0.000 0.474 192 I N 2.688 123.094 120.570 -0.273 0.000 2.330 192 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 192 I C -1.130 174.839 176.117 -0.247 0.000 1.001 192 I CA -0.256 60.947 61.300 -0.162 0.000 1.193 192 I CB 0.995 38.957 38.000 -0.063 0.000 1.345 192 I HN 0.537 nan 8.210 nan 0.000 0.461 193 F N 6.825 126.772 119.950 -0.005 0.000 2.371 193 F HA 0.403 4.929 4.527 -0.001 0.000 0.363 193 F C 0.525 176.328 175.800 0.005 0.000 1.122 193 F CA -0.439 57.551 58.000 -0.016 0.000 1.129 193 F CB 0.780 39.781 39.000 0.003 0.000 1.173 193 F HN 0.246 nan 8.300 nan 0.000 0.489 194 I N 3.812 124.468 120.570 0.143 0.000 2.363 194 I HA 0.055 4.224 4.170 -0.003 0.000 0.292 194 I C 0.177 176.370 176.117 0.126 0.000 1.075 194 I CA -0.148 61.219 61.300 0.111 0.000 1.333 194 I CB 0.448 38.488 38.000 0.067 0.000 1.415 194 I HN 0.473 nan 8.210 nan 0.000 0.502 195 N N 6.406 125.195 118.700 0.148 0.000 3.194 195 N HA 0.298 5.036 4.740 -0.003 0.000 0.271 195 N C -0.218 175.371 175.510 0.132 0.000 1.308 195 N CA -0.401 52.728 53.050 0.133 0.000 1.042 195 N CB 0.634 39.215 38.487 0.157 0.000 1.310 195 N HN 0.636 nan 8.380 nan 0.000 0.502 196 A N 2.132 125.009 122.820 0.094 0.000 2.515 196 A HA 0.346 4.664 4.320 -0.003 0.000 0.263 196 A C -0.022 177.602 177.584 0.066 0.000 1.096 196 A CA -0.087 52.000 52.037 0.083 0.000 0.769 196 A CB -0.536 18.499 19.000 0.058 0.000 1.040 196 A HN 0.649 nan 8.150 nan 0.000 0.505 197 L N 0.790 122.057 121.223 0.074 0.000 2.313 197 L HA 0.989 5.328 4.340 -0.003 0.000 0.268 197 L C 0.470 177.352 176.870 0.020 0.000 1.010 197 L CA -1.365 53.494 54.840 0.033 0.000 0.814 197 L CB 0.230 42.292 42.059 0.004 0.000 1.304 197 L HN 0.683 nan 8.230 nan 0.000 0.441 208 P HA 0.357 nan 4.420 nan 0.000 0.014 208 P C 0.719 177.962 177.300 -0.095 0.000 0.719 208 P CA 2.764 65.799 63.100 -0.109 0.000 1.034 208 P CB -2.396 29.254 31.700 -0.083 0.000 1.908 209 E N -2.011 118.137 120.200 -0.087 0.000 2.031 209 E HA 0.271 4.619 4.350 -0.003 0.000 0.193 209 E C 2.419 178.972 176.600 -0.079 0.000 0.994 209 E CA 3.104 59.464 56.400 -0.066 0.000 0.800 209 E CB -1.432 28.235 29.700 -0.054 0.000 0.752 209 E HN 2.593 nan 8.360 nan 0.000 0.447 210 T N -3.074 111.412 114.554 -0.113 0.000 5.346 210 T HA 0.210 4.558 4.350 -0.003 0.000 0.270 210 T C 2.063 176.715 174.700 -0.080 0.000 2.138 210 T CA 1.893 63.919 62.100 -0.123 0.000 3.645 210 T CB -2.843 65.956 68.868 -0.114 0.000 0.789 210 T HN 2.212 nan 8.240 nan 0.000 1.070 211 T N 0.219 114.736 114.554 -0.061 0.000 4.210 211 T HA 0.466 4.814 4.350 -0.003 0.000 0.329 211 T C 1.632 176.311 174.700 -0.035 0.000 0.793 211 T CA 3.213 65.290 62.100 -0.039 0.000 1.935 211 T CB -2.558 66.292 68.868 -0.030 0.000 1.918 211 T HN 3.104 nan 8.240 nan 0.000 0.875 212 T N -3.516 111.017 114.554 -0.036 0.000 7.058 212 T HA 0.176 4.524 4.350 -0.003 0.000 0.289 212 T C 2.294 176.974 174.700 -0.034 0.000 2.142 212 T CA 2.231 64.313 62.100 -0.030 0.000 3.531 212 T CB -1.893 66.961 68.868 -0.025 0.000 1.423 212 T HN 2.437 nan 8.240 nan 0.000 1.040 213 G N -0.716 108.056 108.800 -0.046 0.000 3.215 213 G HA2 0.508 4.466 3.960 -0.003 0.000 0.236 213 G HA3 0.508 4.466 3.960 -0.003 0.000 0.236 213 G C 1.395 176.255 174.900 -0.067 0.000 1.029 213 G CA 1.034 46.098 45.100 -0.060 0.000 0.909 213 G HN 1.296 nan 8.290 nan 0.000 0.543 214 G N 0.934 109.696 108.800 -0.064 0.000 2.679 214 G HA2 0.215 4.173 3.960 -0.003 0.000 0.212 214 G HA3 0.215 4.173 3.960 -0.003 0.000 0.212 214 G C 1.668 176.537 174.900 -0.053 0.000 1.137 214 G CA 1.690 46.748 45.100 -0.071 0.000 0.787 214 G HN 0.688 nan 8.290 nan 0.000 0.534 215 K N 0.891 121.279 120.400 -0.020 0.000 2.002 215 K HA 0.283 4.601 4.320 -0.003 0.000 0.209 215 K C 2.695 179.366 176.600 0.119 0.000 1.048 215 K CA 1.848 58.156 56.287 0.035 0.000 0.930 215 K CB -0.956 31.569 32.500 0.043 0.000 0.714 215 K HN 0.497 nan 8.250 nan 0.000 0.438 216 A N -0.180 122.709 122.820 0.115 0.000 2.021 216 A HA 0.279 4.597 4.320 -0.003 0.000 0.216 216 A C 2.252 179.980 177.584 0.239 0.000 1.163 216 A CA 1.235 53.401 52.037 0.216 0.000 0.676 216 A CB -0.141 18.983 19.000 0.206 0.000 0.818 216 A HN 0.429 nan 8.150 nan 0.000 0.453 217 L N 0.004 121.278 121.223 0.085 0.000 2.291 217 L HA 0.001 4.339 4.340 -0.003 0.000 0.214 217 L C 2.090 178.987 176.870 0.045 0.000 1.120 217 L CA 1.987 56.858 54.840 0.052 0.000 0.799 217 L CB -0.447 41.575 42.059 -0.062 0.000 0.925 217 L HN 0.433 nan 8.230 nan 0.000 0.446 218 K N -1.518 118.852 120.400 -0.050 0.000 2.148 218 K HA -0.157 4.162 4.320 -0.003 0.000 0.204 218 K C 1.714 178.100 176.600 -0.356 0.000 1.050 218 K CA 1.540 57.687 56.287 -0.234 0.000 0.942 218 K CB -0.115 32.137 32.500 -0.412 0.000 0.724 218 K HN 0.315 nan 8.250 nan 0.000 0.446 219 F N -1.189 118.723 119.950 -0.063 0.000 2.446 219 F HA 0.070 4.594 4.527 -0.005 0.000 0.292 219 F C 1.450 177.139 175.800 -0.186 0.000 1.096 219 F CA 0.258 58.163 58.000 -0.158 0.000 1.438 219 F CB -0.071 38.766 39.000 -0.272 0.000 1.107 219 F HN -0.047 nan 8.300 nan 0.000 0.546 220 Y N 0.434 120.830 120.300 0.161 0.000 2.457 220 Y HA 0.275 4.822 4.550 -0.004 0.000 0.292 220 Y C 1.692 177.648 175.900 0.092 0.000 1.125 220 Y CA -0.211 57.955 58.100 0.111 0.000 1.254 220 Y CB -0.895 37.615 38.460 0.084 0.000 1.012 220 Y HN -0.101 nan 8.280 nan 0.000 0.555 221 A N -0.678 122.265 122.820 0.204 0.000 2.346 221 A HA 0.324 4.642 4.320 -0.003 0.000 0.252 221 A C 1.192 178.837 177.584 0.101 0.000 1.089 221 A CA 0.488 52.616 52.037 0.152 0.000 0.797 221 A CB 0.167 19.238 19.000 0.119 0.000 1.047 221 A HN 0.234 nan 8.150 nan 0.000 0.494 222 S N -1.471 114.277 115.700 0.081 0.000 2.604 222 S HA 0.324 4.792 4.470 -0.003 0.000 0.235 222 S C -0.352 174.261 174.600 0.022 0.000 1.043 222 S CA 0.113 58.342 58.200 0.049 0.000 0.997 222 S CB 0.550 63.782 63.200 0.053 0.000 0.956 222 S HN 0.541 nan 8.310 nan 0.000 0.535 223 V N 2.555 122.488 119.914 0.032 0.000 2.655 223 V HA 0.449 4.568 4.120 -0.003 0.000 0.301 223 V C -1.184 174.930 176.094 0.033 0.000 1.082 223 V CA -0.710 61.598 62.300 0.014 0.000 0.899 223 V CB 2.040 33.869 31.823 0.011 0.000 1.014 223 V HN 0.145 nan 8.190 nan 0.000 0.429 224 R N 5.072 125.585 120.500 0.022 0.000 2.439 224 R HA 0.715 5.053 4.340 -0.003 0.000 0.310 224 R C -1.344 174.946 176.300 -0.018 0.000 0.955 224 R CA -0.642 55.486 56.100 0.048 0.000 0.853 224 R CB 2.121 32.481 30.300 0.101 0.000 1.171 224 R HN 0.538 nan 8.270 nan 0.000 0.449 225 L N 2.102 123.275 121.223 -0.084 0.000 2.309 225 L HA 0.344 4.682 4.340 -0.003 0.000 0.282 225 L C -0.104 176.458 176.870 -0.514 0.000 1.036 225 L CA -0.730 54.004 54.840 -0.176 0.000 0.806 225 L CB 1.528 43.535 42.059 -0.087 0.000 1.220 225 L HN 0.501 nan 8.230 nan 0.000 0.429 226 D N 3.099 123.213 120.400 -0.477 0.000 2.473 226 D HA 0.263 4.901 4.640 -0.003 0.000 0.226 226 D C -0.793 175.326 176.300 -0.300 0.000 1.089 226 D CA -0.319 53.264 54.000 -0.696 0.000 0.883 226 D CB 1.320 41.930 40.800 -0.317 0.000 1.029 226 D HN 0.055 nan 8.370 nan 0.000 0.517 227 V N 4.674 124.435 119.914 -0.256 0.000 2.465 227 V HA 0.490 4.608 4.120 -0.003 0.000 0.279 227 V C 0.628 176.690 176.094 -0.055 0.000 1.045 227 V CA -0.454 61.790 62.300 -0.093 0.000 0.938 227 V CB 1.328 33.136 31.823 -0.025 0.000 0.986 227 V HN 0.446 nan 8.190 nan 0.000 0.467 228 R N 3.433 123.897 120.500 -0.059 0.000 2.739 228 R HA 0.575 4.913 4.340 -0.003 0.000 0.271 228 R C -0.976 175.282 176.300 -0.072 0.000 1.010 228 R CA -0.935 55.141 56.100 -0.040 0.000 0.897 228 R CB 2.147 32.432 30.300 -0.025 0.000 1.236 228 R HN 0.760 nan 8.270 nan 0.000 0.466 229 R N 3.883 124.352 120.500 -0.052 0.000 2.393 229 R HA 0.318 4.656 4.340 -0.003 0.000 0.310 229 R C 0.715 176.979 176.300 -0.059 0.000 0.968 229 R CA -0.261 55.798 56.100 -0.068 0.000 0.867 229 R CB 0.815 31.087 30.300 -0.045 0.000 1.124 229 R HN 0.761 nan 8.270 nan 0.000 0.450 230 I N -0.084 120.441 120.570 -0.075 0.000 4.032 230 I HA 0.332 4.500 4.170 -0.003 0.000 0.313 230 I C -0.313 175.777 176.117 -0.044 0.000 1.272 230 I CA -0.188 61.078 61.300 -0.056 0.000 1.307 230 I CB 0.344 38.307 38.000 -0.062 0.000 1.155 230 I HN 0.634 nan 8.210 nan 0.000 0.431 231 E N 1.093 121.261 120.200 -0.052 0.000 2.388 231 E HA 0.216 4.564 4.350 -0.003 0.000 0.281 231 E C -0.981 175.593 176.600 -0.045 0.000 1.046 231 E CA -0.786 55.592 56.400 -0.037 0.000 0.825 231 E CB 1.295 30.977 29.700 -0.030 0.000 1.243 231 E HN -0.007 nan 8.360 nan 0.000 0.438 232 T N 2.854 117.392 114.554 -0.027 0.000 2.749 232 T HA 0.346 4.694 4.350 -0.003 0.000 0.295 232 T C 0.054 174.737 174.700 -0.028 0.000 0.936 232 T CA -0.554 61.529 62.100 -0.029 0.000 1.060 232 T CB -0.056 68.822 68.868 0.016 0.000 0.904 232 T HN 0.417 nan 8.240 nan 0.000 0.500 233 L N 5.640 126.826 121.223 -0.061 0.000 2.410 233 L HA 0.394 4.733 4.340 -0.003 0.000 0.273 233 L C 0.863 177.729 176.870 -0.007 0.000 1.144 233 L CA 0.022 54.837 54.840 -0.043 0.000 0.863 233 L CB 0.386 42.403 42.059 -0.070 0.000 1.140 233 L HN 0.678 nan 8.230 nan 0.000 0.463 234 K N 1.349 121.753 120.400 0.007 0.000 2.149 234 K HA 0.644 4.962 4.320 -0.003 0.000 0.241 234 K C 0.300 176.907 176.600 0.013 0.000 1.083 234 K CA 0.052 56.353 56.287 0.024 0.000 0.885 234 K CB 1.137 33.651 32.500 0.025 0.000 1.374 234 K HN 0.535 nan 8.250 nan 0.000 0.511 235 D N -0.775 119.633 120.400 0.013 0.000 3.106 235 D HA 0.227 4.865 4.640 -0.003 0.000 0.216 235 D C 1.147 177.445 176.300 -0.004 0.000 1.540 235 D CA 0.634 54.633 54.000 -0.001 0.000 1.389 235 D CB -0.252 40.549 40.800 0.001 0.000 1.080 235 D HN 0.494 nan 8.370 nan 0.000 0.270 236 G N -1.712 107.089 108.800 0.002 0.000 2.535 236 G HA2 0.430 4.388 3.960 -0.003 0.000 0.200 236 G HA3 0.430 4.388 3.960 -0.003 0.000 0.200 236 G C 1.563 176.468 174.900 0.009 0.000 1.388 236 G CA 2.019 47.120 45.100 0.002 0.000 0.720 236 G HN 0.914 nan 8.290 nan 0.000 0.598 237 T N -0.140 114.421 114.554 0.011 0.000 3.019 237 T HA 0.298 4.646 4.350 -0.003 0.000 0.247 237 T C 0.615 175.327 174.700 0.021 0.000 0.992 237 T CA 0.174 62.283 62.100 0.014 0.000 1.036 237 T CB 0.229 69.103 68.868 0.010 0.000 1.063 237 T HN 0.108 nan 8.240 nan 0.000 0.476 238 D N 2.052 122.466 120.400 0.023 0.000 2.350 238 D HA 0.526 5.165 4.640 -0.003 0.000 0.249 238 D C 0.167 176.505 176.300 0.062 0.000 1.119 238 D CA -0.004 54.016 54.000 0.034 0.000 0.886 238 D CB 1.679 42.495 40.800 0.027 0.000 1.195 238 D HN 0.504 nan 8.370 nan 0.000 0.437 239 A N 1.249 124.129 122.820 0.100 0.000 2.272 239 A HA 0.456 4.774 4.320 -0.003 0.000 0.275 239 A C 0.959 178.713 177.584 0.284 0.000 1.096 239 A CA -0.446 51.706 52.037 0.192 0.000 0.822 239 A CB 0.727 19.901 19.000 0.289 0.000 1.088 239 A HN 0.461 nan 8.150 nan 0.000 0.495 240 V N -2.946 117.135 119.914 0.278 0.000 3.309 240 V HA 0.636 4.754 4.120 -0.003 0.000 0.268 240 V C 0.691 176.718 176.094 -0.113 0.000 1.631 240 V CA 0.680 63.113 62.300 0.221 0.000 1.018 240 V CB -0.594 31.277 31.823 0.079 0.000 0.841 240 V HN 1.984 nan 8.190 nan 0.000 0.418 241 G N 0.373 108.836 108.800 -0.561 0.000 2.399 241 G HA2 0.348 4.306 3.960 -0.003 0.000 0.256 241 G HA3 0.348 4.306 3.960 -0.003 0.000 0.256 241 G C -2.298 172.288 174.900 -0.524 0.000 1.236 241 G CA -0.169 44.377 45.100 -0.924 0.000 0.914 241 G HN 0.288 nan 8.290 nan 0.000 0.482 242 N N -0.145 118.360 118.700 -0.325 0.000 2.308 242 N HA 0.402 5.140 4.740 -0.003 0.000 0.283 242 N C -1.194 174.236 175.510 -0.133 0.000 1.105 242 N CA -0.771 52.167 53.050 -0.187 0.000 0.840 242 N CB 3.053 41.445 38.487 -0.159 0.000 1.633 242 N HN 0.674 nan 8.380 nan 0.000 0.476 243 R N 0.999 121.427 120.500 -0.120 0.000 2.207 243 R HA 0.332 4.670 4.340 -0.003 0.000 0.334 243 R C -0.748 175.424 176.300 -0.213 0.000 1.013 243 R CA 0.033 56.045 56.100 -0.146 0.000 0.858 243 R CB 0.580 30.816 30.300 -0.106 0.000 1.094 243 R HN 0.437 nan 8.270 nan 0.000 0.457 244 T N 4.127 118.453 114.554 -0.380 0.000 2.928 244 T HA 0.339 4.687 4.350 -0.003 0.000 0.284 244 T C -0.478 173.885 174.700 -0.561 0.000 1.008 244 T CA -0.565 61.253 62.100 -0.469 0.000 1.057 244 T CB 1.047 69.559 68.868 -0.594 0.000 1.018 244 T HN 0.529 nan 8.240 nan 0.000 0.493 245 R N 1.627 121.922 120.500 -0.341 0.000 2.561 245 R HA 0.689 5.027 4.340 -0.003 0.000 0.297 245 R C -1.883 174.327 176.300 -0.150 0.000 0.969 245 R CA -0.531 55.430 56.100 -0.232 0.000 0.879 245 R CB 1.165 31.388 30.300 -0.128 0.000 1.178 245 R HN 0.449 nan 8.270 nan 0.000 0.445 246 V N 3.578 123.446 119.914 -0.077 0.000 2.735 246 V HA 0.457 4.575 4.120 -0.003 0.000 0.310 246 V C -0.793 175.302 176.094 0.001 0.000 1.061 246 V CA -0.883 61.407 62.300 -0.017 0.000 0.913 246 V CB 2.014 33.885 31.823 0.081 0.000 1.005 246 V HN 0.736 nan 8.190 nan 0.000 0.428 247 K N 2.679 123.069 120.400 -0.015 0.000 2.535 247 K HA 0.547 4.865 4.320 -0.003 0.000 0.253 247 K C -1.100 175.511 176.600 0.019 0.000 0.953 247 K CA -0.556 55.745 56.287 0.023 0.000 0.863 247 K CB 1.740 34.266 32.500 0.042 0.000 1.111 247 K HN 0.494 nan 8.250 nan 0.000 0.431 248 V N 6.196 126.130 119.914 0.033 0.000 2.324 248 V HA -0.038 4.080 4.120 -0.003 0.000 0.244 248 V C 1.562 177.673 176.094 0.027 0.000 1.144 248 V CA -0.019 62.285 62.300 0.006 0.000 1.158 248 V CB -0.234 31.583 31.823 -0.011 0.000 1.254 248 V HN 0.744 nan 8.190 nan 0.000 0.492 249 V N 1.293 121.245 119.914 0.062 0.000 2.809 249 V HA 0.097 4.215 4.120 -0.003 0.000 0.256 249 V C 0.842 176.944 176.094 0.012 0.000 1.080 249 V CA 1.118 63.512 62.300 0.156 0.000 1.102 249 V CB -0.467 31.476 31.823 0.199 0.000 0.705 249 V HN 0.743 nan 8.190 nan 0.000 0.475 250 K N 0.839 121.204 120.400 -0.058 0.000 2.468 250 K HA 0.478 4.796 4.320 -0.003 0.000 0.252 250 K C -1.612 174.912 176.600 -0.126 0.000 0.932 250 K CA -0.669 55.544 56.287 -0.124 0.000 0.794 250 K CB 1.690 34.160 32.500 -0.050 0.000 1.241 250 K HN 0.254 nan 8.250 nan 0.000 0.428 251 N N 3.366 121.966 118.700 -0.166 0.000 2.572 251 N HA 0.164 4.902 4.740 -0.003 0.000 0.287 251 N C -1.140 174.315 175.510 -0.091 0.000 1.136 251 N CA -0.418 52.565 53.050 -0.111 0.000 0.900 251 N CB 1.346 39.757 38.487 -0.126 0.000 1.484 251 N HN 0.535 nan 8.380 nan 0.000 0.526 252 K N 2.168 122.542 120.400 -0.043 0.000 2.500 252 K HA 0.191 4.509 4.320 -0.003 0.000 0.206 252 K C 1.051 177.646 176.600 -0.009 0.000 1.034 252 K CA 0.201 56.476 56.287 -0.021 0.000 1.179 252 K CB 0.175 32.678 32.500 0.005 0.000 0.884 252 K HN 0.478 nan 8.250 nan 0.000 0.493 253 V N -3.914 115.989 119.914 -0.018 0.000 3.372 253 V HA 0.372 4.490 4.120 -0.003 0.000 0.304 253 V C -0.025 176.060 176.094 -0.014 0.000 1.530 253 V CA -0.409 61.886 62.300 -0.008 0.000 1.080 253 V CB 0.499 32.321 31.823 -0.002 0.000 0.929 253 V HN 0.087 nan 8.190 nan 0.000 0.455 254 S N 0.103 115.785 115.700 -0.029 0.000 2.614 254 S HA 0.552 5.020 4.470 -0.003 0.000 0.280 254 S C -3.282 171.285 174.600 -0.054 0.000 1.111 254 S CA -0.437 57.746 58.200 -0.029 0.000 0.847 254 S CB 1.735 64.923 63.200 -0.021 0.000 1.079 254 S HN 0.083 nan 8.310 nan 0.000 0.452 255 P HA 0.156 nan 4.420 nan 0.000 0.260 255 P C -2.342 174.889 177.300 -0.114 0.000 1.172 255 P CA -0.263 62.803 63.100 -0.057 0.000 0.760 255 P CB 0.048 31.745 31.700 -0.004 0.000 0.773 256 P HA 0.289 nan 4.420 nan 0.000 0.281 256 P C -0.253 176.809 177.300 -0.396 0.000 1.281 256 P CA -0.300 62.513 63.100 -0.478 0.000 0.811 256 P CB 0.638 31.811 31.700 -0.878 0.000 1.154 257 F N -4.363 115.595 119.950 0.014 0.000 2.439 257 F HA -0.182 4.343 4.527 -0.004 0.000 0.353 257 F C 0.757 176.565 175.800 0.013 0.000 0.600 257 F CA 0.410 58.417 58.000 0.013 0.000 1.636 257 F CB -2.289 36.718 39.000 0.012 0.000 2.155 257 F HN 0.229 nan 8.300 nan 0.000 0.283 258 K N 1.606 122.089 120.400 0.138 0.000 2.117 258 K HA 0.597 4.915 4.320 -0.003 0.000 0.240 258 K C 0.392 177.043 176.600 0.083 0.000 1.031 258 K CA -0.217 56.130 56.287 0.099 0.000 0.909 258 K CB 1.014 33.553 32.500 0.065 0.000 1.097 258 K HN 0.441 nan 8.250 nan 0.000 0.492 259 Q N -1.299 118.542 119.800 0.068 0.000 2.522 259 Q HA 0.719 5.057 4.340 -0.003 0.000 0.285 259 Q C -1.915 174.121 176.000 0.061 0.000 0.982 259 Q CA -1.206 54.632 55.803 0.059 0.000 0.805 259 Q CB 1.949 30.715 28.738 0.046 0.000 1.457 259 Q HN 0.598 nan 8.270 nan 0.000 0.394 260 A N 0.872 123.735 122.820 0.071 0.000 2.566 260 A HA 0.796 5.114 4.320 -0.003 0.000 0.292 260 A C -1.498 176.126 177.584 0.067 0.000 1.112 260 A CA -0.700 51.395 52.037 0.096 0.000 0.707 260 A CB 2.045 21.136 19.000 0.150 0.000 1.302 260 A HN 0.728 nan 8.150 nan 0.000 0.409 261 E N -0.466 119.772 120.200 0.063 0.000 2.343 261 E HA 0.725 5.074 4.350 -0.003 0.000 0.270 261 E C -1.631 175.000 176.600 0.051 0.000 0.895 261 E CA -0.479 55.870 56.400 -0.085 0.000 0.767 261 E CB 2.454 32.105 29.700 -0.081 0.000 1.248 261 E HN 0.635 nan 8.360 nan 0.000 0.440 262 F N -1.615 118.336 119.950 0.003 0.000 2.693 262 F HA 0.506 5.031 4.527 -0.003 0.000 0.309 262 F C -1.344 174.453 175.800 -0.005 0.000 1.129 262 F CA -1.308 56.692 58.000 0.000 0.000 0.948 262 F CB 1.000 39.999 39.000 -0.001 0.000 1.315 262 F HN 0.086 nan 8.300 nan 0.000 0.447 263 D N 2.093 122.616 120.400 0.204 0.000 2.175 263 D HA 0.607 5.245 4.640 -0.003 0.000 0.248 263 D C -0.469 175.926 176.300 0.159 0.000 1.047 263 D CA 0.016 54.073 54.000 0.095 0.000 0.883 263 D CB 2.210 43.032 40.800 0.036 0.000 1.180 263 D HN 0.602 nan 8.370 nan 0.000 0.438 264 I N 2.508 123.126 120.570 0.080 0.000 2.493 264 I HA 0.181 4.349 4.170 -0.003 0.000 0.279 264 I C -0.306 175.789 176.117 -0.036 0.000 1.045 264 I CA -0.607 60.746 61.300 0.088 0.000 1.106 264 I CB 1.037 39.118 38.000 0.135 0.000 1.216 264 I HN 0.081 nan 8.210 nan 0.000 0.459 265 L N 5.400 126.612 121.223 -0.018 0.000 2.417 265 L HA 0.257 4.595 4.340 -0.003 0.000 0.268 265 L C -0.233 176.622 176.870 -0.024 0.000 1.158 265 L CA -0.531 54.263 54.840 -0.076 0.000 0.819 265 L CB 0.074 42.137 42.059 0.007 0.000 1.112 265 L HN 0.393 nan 8.230 nan 0.000 0.458 266 Y N 1.822 122.146 120.300 0.039 0.000 2.887 266 Y HA -0.020 4.528 4.550 -0.004 0.000 0.350 266 Y C 1.536 177.464 175.900 0.048 0.000 1.294 266 Y CA 1.105 59.221 58.100 0.027 0.000 1.622 266 Y CB -0.150 38.318 38.460 0.013 0.000 1.201 266 Y HN 0.917 nan 8.280 nan 0.000 0.546 267 G N 1.977 110.898 108.800 0.202 0.000 2.179 267 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.260 267 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.260 267 G C 0.024 175.086 174.900 0.270 0.000 0.977 267 G CA 0.191 45.413 45.100 0.205 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.533 268 Q N -0.836 119.109 119.800 0.242 0.000 2.712 268 Q HA 0.647 4.985 4.340 -0.003 0.000 0.267 268 Q C 0.927 177.068 176.000 0.235 0.000 1.062 268 Q CA -0.502 55.414 55.803 0.189 0.000 0.888 268 Q CB 1.499 30.302 28.738 0.109 0.000 1.374 268 Q HN 0.346 nan 8.270 nan 0.000 0.498 269 G N -0.123 108.748 108.800 0.118 0.000 2.641 269 G HA2 0.461 4.419 3.960 -0.003 0.000 0.239 269 G HA3 0.461 4.419 3.960 -0.003 0.000 0.239 269 G C -0.344 174.699 174.900 0.239 0.000 1.402 269 G CA -0.865 44.325 45.100 0.149 0.000 1.046 269 G HN 0.494 nan 8.290 nan 0.000 0.565 270 I N 1.510 122.296 120.570 0.361 0.000 2.578 270 I HA 0.041 4.209 4.170 -0.003 0.000 0.286 270 I C 0.976 177.134 176.117 0.069 0.000 1.126 270 I CA 0.123 61.513 61.300 0.149 0.000 1.380 270 I CB 1.013 38.922 38.000 -0.152 0.000 1.408 270 I HN 0.260 nan 8.210 nan 0.000 0.532 271 S N 6.676 122.428 115.700 0.086 0.000 2.507 271 S HA 0.001 4.469 4.470 -0.003 0.000 0.299 271 S C 1.427 176.030 174.600 0.005 0.000 1.214 271 S CA -0.212 58.013 58.200 0.041 0.000 1.137 271 S CB 0.053 63.277 63.200 0.040 0.000 1.009 271 S HN 0.697 nan 8.310 nan 0.000 0.512 272 R N 3.983 124.468 120.500 -0.025 0.000 2.088 272 R HA -0.158 4.180 4.340 -0.003 0.000 0.232 272 R C 1.704 177.983 176.300 -0.035 0.000 1.136 272 R CA 2.405 58.477 56.100 -0.047 0.000 0.926 272 R CB -0.426 29.839 30.300 -0.059 0.000 0.837 272 R HN 0.658 nan 8.270 nan 0.000 0.429 273 E N -0.294 119.883 120.200 -0.038 0.000 2.147 273 E HA -0.176 4.173 4.350 -0.003 0.000 0.199 273 E C 1.767 178.346 176.600 -0.035 0.000 1.005 273 E CA 1.577 57.950 56.400 -0.046 0.000 0.810 273 E CB -0.647 29.023 29.700 -0.049 0.000 0.736 273 E HN 0.646 nan 8.360 nan 0.000 0.460 274 G N -0.050 108.740 108.800 -0.016 0.000 2.511 274 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.216 274 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.216 274 G C 1.787 176.701 174.900 0.022 0.000 1.218 274 G CA 1.119 46.218 45.100 -0.001 0.000 0.788 274 G HN 0.292 nan 8.290 nan 0.000 0.560 275 S N 0.563 116.285 115.700 0.037 0.000 2.372 275 S HA -0.139 4.330 4.470 -0.003 0.000 0.227 275 S C 2.344 176.970 174.600 0.043 0.000 1.044 275 S CA 1.308 59.539 58.200 0.051 0.000 1.050 275 S CB -0.387 62.827 63.200 0.024 0.000 0.901 275 S HN 0.328 nan 8.310 nan 0.000 0.447 276 L N 0.983 122.211 121.223 0.009 0.000 1.971 276 L HA -0.167 4.171 4.340 -0.003 0.000 0.215 276 L C 2.234 179.125 176.870 0.034 0.000 1.072 276 L CA 1.520 56.361 54.840 0.002 0.000 0.758 276 L CB -0.743 41.288 42.059 -0.048 0.000 0.889 276 L HN 0.327 nan 8.230 nan 0.000 0.433 277 I N -0.423 120.153 120.570 0.011 0.000 2.530 277 I HA -0.275 3.893 4.170 -0.003 0.000 0.257 277 I C 1.736 177.921 176.117 0.112 0.000 1.179 277 I CA 1.067 62.386 61.300 0.031 0.000 1.440 277 I CB -0.453 37.488 38.000 -0.098 0.000 1.087 277 I HN 0.315 nan 8.210 nan 0.000 0.440 278 D N 0.879 121.338 120.400 0.098 0.000 2.154 278 D HA -0.036 4.602 4.640 -0.003 0.000 0.211 278 D C 2.279 178.664 176.300 0.143 0.000 0.977 278 D CA 1.165 55.236 54.000 0.119 0.000 0.869 278 D CB -0.078 40.781 40.800 0.098 0.000 1.022 278 D HN 0.125 nan 8.370 nan 0.000 0.461 279 M N 0.193 119.892 119.600 0.167 0.000 2.446 279 M HA 0.014 4.492 4.480 -0.003 0.000 0.263 279 M C 2.000 178.503 176.300 0.339 0.000 1.066 279 M CA 0.996 56.463 55.300 0.278 0.000 1.087 279 M CB -0.167 32.593 32.600 0.267 0.000 1.406 279 M HN 0.072 nan 8.290 nan 0.000 0.459 280 G N 0.326 109.278 108.800 0.253 0.000 2.434 280 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.214 280 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.214 280 G C 1.441 176.502 174.900 0.268 0.000 1.202 280 G CA 0.643 45.926 45.100 0.306 0.000 0.788 280 G HN 0.277 nan 8.290 nan 0.000 0.539 281 V N 2.412 122.452 119.914 0.210 0.000 2.214 281 V HA -0.306 3.812 4.120 -0.003 0.000 0.247 281 V C 2.846 178.975 176.094 0.059 0.000 1.051 281 V CA 2.766 65.157 62.300 0.152 0.000 1.003 281 V CB -1.077 30.836 31.823 0.152 0.000 0.635 281 V HN 0.809 nan 8.190 nan 0.000 0.447 282 E N -0.059 120.140 120.200 -0.002 0.000 2.070 282 E HA -0.313 4.035 4.350 -0.003 0.000 0.197 282 E C 1.945 178.400 176.600 -0.243 0.000 1.004 282 E CA 2.159 58.467 56.400 -0.153 0.000 0.805 282 E CB -0.621 28.927 29.700 -0.254 0.000 0.744 282 E HN 0.749 nan 8.360 nan 0.000 0.451 283 H N -0.035 119.015 119.070 -0.033 0.000 2.563 283 H HA 0.085 4.639 4.556 -0.003 0.000 0.272 283 H C 1.590 176.713 175.328 -0.342 0.000 1.005 283 H CA 1.019 56.959 56.048 -0.180 0.000 1.171 283 H CB 0.807 30.472 29.762 -0.163 0.000 1.351 283 H HN 0.600 nan 8.280 nan 0.000 0.602 284 G N 0.469 109.220 108.800 -0.082 0.000 2.336 284 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.233 284 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.233 284 G C 1.217 176.168 174.900 0.085 0.000 1.053 284 G CA 0.328 45.393 45.100 -0.060 0.000 0.625 284 G HN 0.457 nan 8.290 nan 0.000 0.511 285 F N 0.893 120.939 119.950 0.160 0.000 2.087 285 F HA 0.024 4.550 4.527 -0.003 0.000 0.299 285 F C 1.784 177.746 175.800 0.271 0.000 1.100 285 F CA 1.451 59.572 58.000 0.202 0.000 1.226 285 F CB 0.018 39.108 39.000 0.150 0.000 0.983 285 F HN 0.319 nan 8.300 nan 0.000 0.479 286 I N 0.118 120.944 120.570 0.426 0.000 2.377 286 I HA 0.375 4.543 4.170 -0.003 0.000 0.293 286 I C -0.154 176.119 176.117 0.260 0.000 0.987 286 I CA -0.883 60.638 61.300 0.369 0.000 1.185 286 I CB 1.129 39.328 38.000 0.330 0.000 1.341 286 I HN -0.137 nan 8.210 nan 0.000 0.455 287 R N 5.589 126.224 120.500 0.225 0.000 2.428 287 R HA 0.649 4.987 4.340 -0.003 0.000 0.294 287 R C -0.851 175.491 176.300 0.070 0.000 1.000 287 R CA -0.297 55.878 56.100 0.124 0.000 0.960 287 R CB 1.377 31.738 30.300 0.101 0.000 1.076 287 R HN 0.641 nan 8.270 nan 0.000 0.475 288 K N 1.400 121.786 120.400 -0.023 0.000 2.450 288 K HA 0.449 4.767 4.320 -0.003 0.000 0.257 288 K C -1.025 175.517 176.600 -0.097 0.000 0.953 288 K CA -0.648 55.541 56.287 -0.163 0.000 0.844 288 K CB 1.441 33.747 32.500 -0.323 0.000 1.103 288 K HN 0.682 nan 8.250 nan 0.000 0.429 289 S N 2.095 117.767 115.700 -0.048 0.000 2.466 289 S HA 0.604 5.072 4.470 -0.003 0.000 0.313 289 S C 1.274 175.895 174.600 0.035 0.000 1.078 289 S CA -0.090 58.107 58.200 -0.005 0.000 1.115 289 S CB 0.462 63.662 63.200 0.001 0.000 1.006 289 S HN 1.748 nan 8.310 nan 0.000 0.487 290 G N 3.286 112.086 108.800 0.001 0.000 2.602 290 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.310 290 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.310 290 G C 0.847 175.755 174.900 0.013 0.000 1.183 290 G CA 0.456 45.575 45.100 0.031 0.000 0.979 290 G HN 0.801 nan 8.290 nan 0.000 0.545 291 S N 0.568 116.340 115.700 0.121 0.000 2.552 291 S HA 0.490 4.959 4.470 -0.003 0.000 0.246 291 S C -0.604 173.901 174.600 -0.158 0.000 1.019 291 S CA 0.118 58.307 58.200 -0.017 0.000 1.045 291 S CB -0.373 62.810 63.200 -0.027 0.000 0.784 291 S HN 0.420 nan 8.310 nan 0.000 0.453 292 W N 0.055 121.254 121.300 -0.169 0.000 2.962 292 W HA 0.622 5.280 4.660 -0.003 0.000 0.341 292 W C -1.009 175.347 176.519 -0.272 0.000 1.155 292 W CA -1.004 56.286 57.345 -0.091 0.000 1.165 292 W CB 0.941 30.383 29.460 -0.030 0.000 1.435 292 W HN 0.007 nan 8.180 nan 0.000 0.546 293 F N 1.503 121.587 119.950 0.223 0.000 2.508 293 F HA 0.681 5.206 4.527 -0.003 0.000 0.325 293 F C 0.496 176.404 175.800 0.180 0.000 1.090 293 F CA -0.822 57.275 58.000 0.163 0.000 0.945 293 F CB 2.178 41.242 39.000 0.107 0.000 1.156 293 F HN 0.128 nan 8.300 nan 0.000 0.463 294 T N -0.219 114.537 114.554 0.337 0.000 2.933 294 T HA 0.482 4.830 4.350 -0.003 0.000 0.305 294 T C -1.978 172.926 174.700 0.340 0.000 1.092 294 T CA -0.754 61.510 62.100 0.272 0.000 1.008 294 T CB 1.685 70.651 68.868 0.165 0.000 1.102 294 T HN 0.504 nan 8.240 nan 0.000 0.469 295 Y N 1.615 122.027 120.300 0.186 0.000 2.363 295 Y HA 0.488 5.036 4.550 -0.003 0.000 0.325 295 Y C 0.186 176.167 175.900 0.135 0.000 0.984 295 Y CA -1.233 56.972 58.100 0.175 0.000 1.248 295 Y CB 0.781 39.358 38.460 0.194 0.000 1.116 295 Y HN 1.067 nan 8.280 nan 0.000 0.470 296 E N 4.770 124.804 120.200 -0.278 0.000 2.131 296 E HA -0.231 4.117 4.350 -0.003 0.000 0.166 296 E C 1.053 177.520 176.600 -0.221 0.000 1.514 296 E CA 1.575 57.779 56.400 -0.327 0.000 0.646 296 E CB -0.955 28.400 29.700 -0.575 0.000 1.051 296 E HN 1.226 nan 8.360 nan 0.000 0.315 297 G N 1.368 110.120 108.800 -0.082 0.000 4.731 297 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.266 297 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.266 297 G C -0.109 174.799 174.900 0.013 0.000 1.635 297 G CA -0.106 44.971 45.100 -0.037 0.000 1.229 297 G HN 0.453 nan 8.290 nan 0.000 0.663 298 E N 2.244 122.469 120.200 0.042 0.000 2.653 298 E HA 0.177 4.525 4.350 -0.003 0.000 0.264 298 E C 0.081 176.764 176.600 0.137 0.000 0.949 298 E CA 0.613 57.094 56.400 0.136 0.000 0.953 298 E CB 0.238 30.100 29.700 0.270 0.000 0.925 298 E HN 0.400 nan 8.360 nan 0.000 0.475 299 Q N 2.367 122.198 119.800 0.051 0.000 2.256 299 Q HA 0.129 4.467 4.340 -0.003 0.000 0.254 299 Q C 0.439 176.223 176.000 -0.360 0.000 0.916 299 Q CA -0.224 55.570 55.803 -0.016 0.000 0.932 299 Q CB 1.470 30.209 28.738 0.003 0.000 1.207 299 Q HN 0.450 nan 8.270 nan 0.000 0.426 300 L N 0.962 122.049 121.223 -0.226 0.000 2.221 300 L HA 0.305 4.643 4.340 -0.003 0.000 0.202 300 L C 1.064 177.670 176.870 -0.440 0.000 1.074 300 L CA 1.141 55.635 54.840 -0.576 0.000 0.795 300 L CB -0.046 42.083 42.059 0.116 0.000 0.960 300 L HN 0.869 nan 8.230 nan 0.000 0.458 301 G N -1.124 107.646 108.800 -0.051 0.000 2.353 301 G HA2 0.050 4.009 3.960 -0.003 0.000 0.308 301 G HA3 0.050 4.009 3.960 -0.003 0.000 0.308 301 G C -1.518 173.181 174.900 -0.335 0.000 1.418 301 G CA -0.817 44.208 45.100 -0.125 0.000 0.966 301 G HN -0.076 nan 8.290 nan 0.000 0.638 302 Q N 0.246 119.473 119.800 -0.955 0.000 2.377 302 Q HA 0.528 4.866 4.340 -0.003 0.000 0.249 302 Q C 0.359 176.066 176.000 -0.489 0.000 1.005 302 Q CA 0.575 55.579 55.803 -1.330 0.000 0.912 302 Q CB 0.461 28.081 28.738 -1.863 0.000 1.223 302 Q HN 2.449 nan 8.270 nan 0.000 0.459 303 G N 3.388 112.099 108.800 -0.149 0.000 3.225 303 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.686 303 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.686 303 G C 0.032 174.940 174.900 0.014 0.000 1.105 303 G CA -0.158 44.953 45.100 0.017 0.000 0.831 303 G HN 0.720 nan 8.290 nan 0.000 0.578 304 K N 0.389 120.831 120.400 0.071 0.000 2.127 304 K HA -0.252 4.066 4.320 -0.003 0.000 0.212 304 K C 2.147 178.598 176.600 -0.248 0.000 1.050 304 K CA 2.348 58.467 56.287 -0.280 0.000 0.929 304 K CB -0.055 32.408 32.500 -0.061 0.000 0.715 304 K HN 0.579 nan 8.250 nan 0.000 0.457 305 E N 0.644 120.773 120.200 -0.119 0.000 2.031 305 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 305 E C 1.832 178.381 176.600 -0.085 0.000 0.994 305 E CA 1.014 57.363 56.400 -0.086 0.000 0.800 305 E CB -0.484 29.189 29.700 -0.045 0.000 0.752 305 E HN 0.408 nan 8.360 nan 0.000 0.447 306 N N 0.875 119.520 118.700 -0.092 0.000 2.149 306 N HA -0.155 4.583 4.740 -0.003 0.000 0.188 306 N C 1.758 177.245 175.510 -0.039 0.000 1.019 306 N CA 1.310 54.321 53.050 -0.064 0.000 0.857 306 N CB -0.209 38.215 38.487 -0.105 0.000 0.997 306 N HN 0.127 nan 8.380 nan 0.000 0.426 307 A N 1.656 124.394 122.820 -0.137 0.000 1.877 307 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 307 A C 2.297 179.862 177.584 -0.032 0.000 1.186 307 A CA 1.164 53.124 52.037 -0.128 0.000 0.620 307 A CB -0.572 18.097 19.000 -0.552 0.000 0.822 307 A HN 0.203 nan 8.150 nan 0.000 0.443 308 R N -0.354 120.079 120.500 -0.112 0.000 2.097 308 R HA -0.244 4.095 4.340 -0.003 0.000 0.236 308 R C 2.582 178.877 176.300 -0.009 0.000 1.135 308 R CA 2.717 58.777 56.100 -0.066 0.000 0.934 308 R CB -0.461 29.798 30.300 -0.068 0.000 0.846 308 R HN 0.500 nan 8.270 nan 0.000 0.431 309 K N 0.503 120.912 120.400 0.015 0.000 2.020 309 K HA -0.226 4.092 4.320 -0.003 0.000 0.212 309 K C 1.845 178.492 176.600 0.079 0.000 1.050 309 K CA 1.887 58.197 56.287 0.039 0.000 0.929 309 K CB -1.500 31.029 32.500 0.049 0.000 0.714 309 K HN 0.328 nan 8.250 nan 0.000 0.443 310 F N 1.372 121.299 119.950 -0.038 0.000 2.063 310 F HA -0.211 4.314 4.527 -0.003 0.000 0.298 310 F C 2.128 177.916 175.800 -0.020 0.000 1.105 310 F CA 2.066 60.056 58.000 -0.016 0.000 1.215 310 F CB -0.453 38.542 39.000 -0.008 0.000 0.972 310 F HN 0.126 nan 8.300 nan 0.000 0.483 311 L N -0.640 120.525 121.223 -0.098 0.000 2.275 311 L HA -0.206 4.132 4.340 -0.003 0.000 0.215 311 L C 2.482 179.259 176.870 -0.156 0.000 1.119 311 L CA 0.678 55.401 54.840 -0.194 0.000 0.790 311 L CB -0.588 41.411 42.059 -0.100 0.000 0.919 311 L HN 0.272 nan 8.230 nan 0.000 0.443 312 L N -0.573 120.593 121.223 -0.095 0.000 2.109 312 L HA -0.167 4.171 4.340 -0.003 0.000 0.207 312 L C 2.429 179.249 176.870 -0.083 0.000 1.086 312 L CA 1.254 56.051 54.840 -0.071 0.000 0.760 312 L CB -0.167 41.871 42.059 -0.035 0.000 0.910 312 L HN 0.286 nan 8.230 nan 0.000 0.437 313 E N -0.207 119.936 120.200 -0.095 0.000 2.086 313 E HA -0.091 4.257 4.350 -0.003 0.000 0.190 313 E C 0.471 176.990 176.600 -0.136 0.000 0.975 313 E CA 0.512 56.859 56.400 -0.087 0.000 0.813 313 E CB -0.012 29.662 29.700 -0.043 0.000 0.768 313 E HN 0.457 nan 8.360 nan 0.000 0.457 314 N N 1.561 120.109 118.700 -0.252 0.000 3.124 314 N HA -0.003 4.735 4.740 -0.003 0.000 0.284 314 N C 0.739 176.128 175.510 -0.201 0.000 1.209 314 N CA -0.056 52.837 53.050 -0.262 0.000 1.149 314 N CB 0.726 38.934 38.487 -0.465 0.000 1.434 314 N HN 0.147 nan 8.380 nan 0.000 0.529 315 T N -1.660 112.815 114.554 -0.132 0.000 2.649 315 T HA -0.304 4.044 4.350 -0.003 0.000 0.268 315 T C 1.321 175.962 174.700 -0.099 0.000 1.036 315 T CA 1.356 63.394 62.100 -0.104 0.000 1.157 315 T CB -0.119 68.705 68.868 -0.073 0.000 0.861 315 T HN 0.273 nan 8.240 nan 0.000 0.445 316 D N 1.386 121.736 120.400 -0.084 0.000 2.103 316 D HA -0.036 4.602 4.640 -0.003 0.000 0.190 316 D C 1.304 177.561 176.300 -0.071 0.000 0.997 316 D CA 0.987 54.950 54.000 -0.063 0.000 0.833 316 D CB -0.666 40.111 40.800 -0.040 0.000 0.961 316 D HN 0.337 nan 8.370 nan 0.000 0.447 317 V N 0.297 120.163 119.914 -0.080 0.000 3.432 317 V HA 0.203 4.321 4.120 -0.003 0.000 0.304 317 V C 1.523 177.522 176.094 -0.158 0.000 1.107 317 V CA 0.575 62.828 62.300 -0.079 0.000 1.153 317 V CB 0.973 32.750 31.823 -0.078 0.000 1.072 317 V HN 0.554 nan 8.190 nan 0.000 0.485 318 A N 1.421 124.103 122.820 -0.229 0.000 1.699 318 A HA -0.377 3.941 4.320 -0.003 0.000 0.227 318 A C 1.696 179.177 177.584 -0.173 0.000 0.493 318 A CA 2.103 54.014 52.037 -0.211 0.000 1.113 318 A CB -2.240 16.659 19.000 -0.168 0.000 1.450 318 A HN 0.952 nan 8.150 nan 0.000 0.714 319 N N -0.278 118.340 118.700 -0.136 0.000 2.309 319 N HA -0.066 4.672 4.740 -0.003 0.000 0.182 319 N C 1.574 177.014 175.510 -0.118 0.000 1.018 319 N CA 1.766 54.750 53.050 -0.109 0.000 0.876 319 N CB -0.125 38.311 38.487 -0.085 0.000 0.972 319 N HN 0.792 nan 8.380 nan 0.000 0.434 320 E N -0.476 119.646 120.200 -0.130 0.000 2.230 320 E HA 0.013 4.361 4.350 -0.003 0.000 0.192 320 E C 1.608 178.073 176.600 -0.224 0.000 0.987 320 E CA 0.329 56.653 56.400 -0.126 0.000 0.841 320 E CB 0.156 29.827 29.700 -0.048 0.000 0.783 320 E HN 0.416 nan 8.360 nan 0.000 0.481 321 I N 0.966 121.348 120.570 -0.314 0.000 2.286 321 I HA -0.196 3.973 4.170 -0.003 0.000 0.245 321 I C 2.538 178.478 176.117 -0.296 0.000 1.104 321 I CA 0.976 62.028 61.300 -0.414 0.000 1.397 321 I CB -0.241 37.511 38.000 -0.413 0.000 1.072 321 I HN 0.175 nan 8.210 nan 0.000 0.417 322 E N 1.436 121.517 120.200 -0.198 0.000 2.097 322 E HA -0.332 4.016 4.350 -0.003 0.000 0.196 322 E C 2.077 178.589 176.600 -0.145 0.000 1.000 322 E CA 1.651 57.969 56.400 -0.137 0.000 0.804 322 E CB 0.117 29.752 29.700 -0.109 0.000 0.740 322 E HN 0.163 nan 8.360 nan 0.000 0.454 323 K N 1.011 121.314 120.400 -0.162 0.000 1.978 323 K HA -0.162 4.156 4.320 -0.003 0.000 0.214 323 K C 1.985 178.475 176.600 -0.183 0.000 1.049 323 K CA 2.025 58.227 56.287 -0.142 0.000 0.939 323 K CB -0.092 32.333 32.500 -0.125 0.000 0.721 323 K HN -0.004 nan 8.250 nan 0.000 0.441 324 K N 0.049 120.247 120.400 -0.336 0.000 2.074 324 K HA -0.148 4.171 4.320 -0.003 0.000 0.209 324 K C 2.195 178.605 176.600 -0.317 0.000 1.048 324 K CA 1.855 57.829 56.287 -0.522 0.000 0.926 324 K CB -0.306 31.426 32.500 -1.280 0.000 0.713 324 K HN 0.206 nan 8.250 nan 0.000 0.444 325 I N 1.486 121.899 120.570 -0.262 0.000 2.202 325 I HA -0.264 3.905 4.170 -0.003 0.000 0.242 325 I C 2.784 178.914 176.117 0.022 0.000 1.091 325 I CA 1.629 63.003 61.300 0.123 0.000 1.368 325 I CB -0.559 37.479 38.000 0.063 0.000 1.058 325 I HN 0.204 nan 8.210 nan 0.000 0.410 326 K N 0.758 121.133 120.400 -0.042 0.000 2.442 326 K HA -0.175 4.143 4.320 -0.003 0.000 0.199 326 K C 1.667 178.256 176.600 -0.018 0.000 1.044 326 K CA 1.541 57.806 56.287 -0.037 0.000 0.941 326 K CB -0.793 31.676 32.500 -0.052 0.000 0.759 326 K HN 0.555 nan 8.250 nan 0.000 0.472 327 E N -0.435 119.766 120.200 0.001 0.000 2.057 327 E HA -0.024 4.324 4.350 -0.003 0.000 0.190 327 E C 2.048 178.678 176.600 0.051 0.000 0.969 327 E CA 0.510 56.925 56.400 0.024 0.000 0.812 327 E CB 0.011 29.730 29.700 0.031 0.000 0.777 327 E HN 0.498 nan 8.360 nan 0.000 0.455 328 K N 0.449 120.915 120.400 0.110 0.000 2.442 328 K HA -0.149 4.169 4.320 -0.003 0.000 0.200 328 K C -0.130 176.469 176.600 -0.001 0.000 1.045 328 K CA 0.704 57.036 56.287 0.075 0.000 0.937 328 K CB 0.104 32.655 32.500 0.085 0.000 0.757 328 K HN -0.107 nan 8.250 nan 0.000 0.474 329 L N -2.539 118.676 121.223 -0.013 0.000 2.251 329 L HA 0.398 4.736 4.340 -0.003 0.000 0.244 329 L C 0.199 177.061 176.870 -0.013 0.000 1.095 329 L CA -0.844 53.981 54.840 -0.026 0.000 0.910 329 L CB 0.574 42.599 42.059 -0.058 0.000 1.516 329 L HN -0.171 nan 8.230 nan 0.000 0.429 330 G N -0.248 108.545 108.800 -0.013 0.000 2.380 330 G HA2 0.543 4.501 3.960 -0.003 0.000 0.262 330 G HA3 0.543 4.501 3.960 -0.003 0.000 0.262 330 G C -0.114 174.775 174.900 -0.018 0.000 1.243 330 G CA 0.348 45.442 45.100 -0.011 0.000 0.865 330 G HN 0.683 nan 8.290 nan 0.000 0.513 331 I N 0.000 120.559 120.570 -0.019 0.000 2.984 331 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 331 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 331 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494